Tetraniliprole_CONF12_water

Title:	Tetraniliprole_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347883
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H16ClF3N10O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
Tetraniliprole_CONF12_water
Cl	-0.283284	-1.824223	0.127546
F	-4.402163	-1.317797	3.268331
F	-6.212854	-1.231635	2.108810
F	-4.668689	-2.625631	1.571013
O	2.722127	3.856367	0.083167
O	1.476494	2.275976	-3.100187
N	0.611669	1.085639	0.711070
N	3.270342	1.866432	-0.789496
N	-0.706815	1.064109	0.882952
N	-3.383696	1.305447	0.483225
N	2.455271	0.430991	1.920215
N	-3.744496	0.737190	1.597064
N	-3.643000	0.599901	-0.581047
N	-0.270615	0.956729	-2.573971
N	-4.219355	-0.479475	-0.177533
N	2.215943	-4.558711	-2.497764
C	1.031472	2.264158	0.167778
C	-1.148362	2.213139	0.427957
C	3.066271	0.559760	-1.244147
C	-0.094219	3.023817	-0.019796
C	-2.606782	2.527769	0.427764
C	2.406618	2.706562	-0.173132
C	4.038805	-0.395065	-0.912480
C	1.948534	0.212977	-2.016688
C	1.400472	0.042343	1.233734
C	3.819315	-1.713903	-1.271982
C	1.749469	-1.115405	-2.358486
C	2.670219	-2.078125	-1.965859
C	5.293639	-0.010507	-0.191560
C	1.031105	1.250130	-2.594732
C	1.078720	-1.300457	1.038918
C	1.920520	-2.255493	1.583503
C	-4.268409	-0.375392	1.150644
C	3.265911	-0.487514	2.426833
C	3.036918	-1.844752	2.289975
C	2.424401	-3.448008	-2.265534
C	-4.890492	-1.397865	2.034238
C	-1.264960	1.860745	-3.103326
H	-0.152187	4.004522	-0.462190
H	-2.888293	3.068218	-0.473953
H	-2.890226	3.138396	1.283682
H	4.219319	2.219650	-0.839290
H	4.542304	-2.469046	-0.993031
H	0.894411	-1.409022	-2.952009
H	5.103416	0.619521	0.676190
H	5.830151	-0.894466	0.146489
H	5.963996	0.547509	-0.850259
H	1.708665	-3.306924	1.444849
H	-0.590497	0.165290	-2.037695
H	4.124795	-0.122948	2.974969
H	3.714949	-2.565939	2.722732
H	-1.191859	2.851364	-2.653158
H	-2.247151	1.454725	-2.884326
H	-1.172248	1.966156	-4.184177

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C31	1.720461
F2	C37	1.329610
F3	C37	1.334854
F4	C37	1.330858
O5	C22	1.219544
O6	C30	1.227280
N7	C17	1.363931
N7	N9	1.329815
N7	C25	1.408494
N8	H42	1.013805
N8	C19	1.398479
N8	C22	1.353419
N9	C18	1.312347
N10	C21	1.449394
N10	N13	1.302961
N10	N12	1.301434
N11	C25	1.317158
N11	C34	1.325689
N12	C33	1.308287
N13	N15	1.288434
N14	H49	1.008113
N14	C30	1.334537
N14	C38	1.444363
N15	C33	1.333152
N16	C36	1.153710
C17	C20	1.370929
C17	C22	1.484240
C18	C20	1.403175
C18	C21	1.491972
C19	C24	1.402289
C19	C23	1.402682
C20	H39	1.077430
C21	H41	1.088945
C21	H40	1.088314
C23	C26	1.384468
C23	C29	1.497404
C24	C27	1.386020
C24	C30	1.500499
C25	C31	1.394485
C26	C28	1.390879
C26	H43	1.082020
C27	C28	1.388800
C27	H44	1.081483
C28	C36	1.423661
C29	H45	1.089087
C29	H47	1.092998
C29	H46	1.087891
C31	C32	1.384664
C32	C35	1.383530
C32	H48	1.081487
C33	C37	1.487675
C34	H50	1.082147
C34	C35	1.383207
C35	H51	1.080331
C38	H52	1.090560
C38	H53	1.085132
C38	H54	1.089929

Solvation input


CPCM Dielectric	-0.07679043Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2305.86089098	Eh
Nuclear Repulsion	4774.93196258	Eh
Electronic Energy	-7080.79285356	Eh
One Electron Energy	-12660.65404520	Eh
Two Electron Energy	5579.86119164	Eh
Potential Energy	-4604.06655778	Eh
Kinetic Energy	2298.20566680	Eh
Virial Ratio	2.00333096
Dispersion correction	-0.043777630	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.00277	-36.22682	1.77595
y	16.25680	-16.22102	0.03578
z	-15.19186	16.42269	1.23083
μ [Debye]			5.49299

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2305.86089098	Eh
Final Single Point Energy	-2305.90466861
CPCM Dielectric	-0.07679043	Eh
Nuclear Repulsion	4774.93196258	Eh
Dispersion correction	-0.043777630	Eh

Report data

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