Cyclaniliprole_CONF85_gas

Title:	Cyclaniliprole_CONF85_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348029
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H17Br2Cl2N5O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Cyclaniliprole_CONF85_gas
Br	-2.938000	2.307474	1.028143
Br	3.782070	-0.465379	3.768294
Cl	-6.399750	-0.533491	-2.128270
Cl	3.044353	3.707052	0.410257
O	-1.351919	-3.032268	0.275486
O	-0.292675	1.414975	-0.677807
N	-1.636513	-3.134963	-1.972618
N	-1.176349	-0.235483	0.622234
N	2.285213	0.809841	0.425597
N	3.297065	0.591393	1.256450
N	2.438745	0.552295	-1.878308
C	0.683698	-3.566835	-2.590746
C	1.588419	-3.037119	-1.523459
C	1.952113	-4.290004	-2.258075
C	-0.650324	-4.175610	-2.232150
C	-1.163717	-5.107395	-3.319998
C	-1.849648	-2.609432	-0.752881
C	-2.783165	-1.435336	-0.734512
C	-2.418103	-0.285586	-0.025571
C	-4.009332	-1.516686	-1.375598
C	-3.317393	0.778296	0.017826
C	-4.874890	-0.437674	-1.329676
C	-4.538349	0.711890	-0.638819
C	-0.172083	0.588860	0.193549
C	1.097789	0.386789	0.923016
C	1.365990	-0.134032	2.166447
C	2.555298	1.359276	-0.850175
C	2.751975	0.027594	2.306030
C	2.943988	2.689474	-0.962389
C	3.228515	3.178401	-2.225826
C	2.692081	1.024818	-3.087436
C	3.096721	2.330717	-3.311324
H	0.680561	-3.020839	-3.531358
H	2.138051	-2.127052	-1.725150
H	1.264956	-3.136427	-0.495653
H	1.877384	-5.228960	-1.722364
H	2.764474	-4.259708	-2.972029
H	-0.545120	-4.739086	-1.303048
H	-1.313409	-4.577284	-4.263550
H	-2.109720	-5.566940	-3.034839
H	-0.440648	-5.900386	-3.505812
H	-1.963765	-2.608413	-2.767020
H	-4.297502	-2.420786	-1.895177
H	-0.910937	-1.087852	1.096706
H	-5.228573	1.542609	-0.598434
H	0.673773	-0.532836	2.888153
H	3.533766	4.207738	-2.352666
H	2.574719	0.330131	-3.909893
H	3.303698	2.679034	-4.313332

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Br1	C21	1.871648
Br2	C28	1.855353
Cl3	C22	1.723987
Cl4	C29	1.711635
O5	C17	1.218221
O6	C24	1.206760
N7	C17	1.345127
N7	H42	1.007682
N7	C15	1.457008
N8	C19	1.401469
N8	C24	1.368160
N8	H44	1.010990
N9	C25	1.355129
N9	C27	1.415069
N9	N10	1.327359
N10	C28	1.310195
N11	C27	1.312197
N11	C31	1.322667
C12	H33	1.087599
C12	C14	1.497505
C12	C13	1.496068
C12	C15	1.509574
C13	H35	1.082070
C13	H34	1.082126
C13	C14	1.497216
C14	H36	1.083609
C14	H37	1.081933
C15	C16	1.521581
C15	H38	1.091698
C16	H41	1.089124
C16	H39	1.092573
C16	H40	1.089688
C17	C18	1.500098
C18	C19	1.399211
C18	C20	1.386036
C19	C21	1.393718
C20	H43	1.081851
C20	C22	1.384040
C21	C23	1.387921
C22	C23	1.382766
C23	H45	1.080803
C24	C25	1.478354
C25	C26	1.374521
C26	H46	1.076600
C26	C28	1.402341
C27	C29	1.390359
C29	C30	1.384297
C30	H47	1.081111
C30	C32	1.383562
C31	C32	1.385363
C31	H48	1.082959
C32	H49	1.080826

Total SCF energy

	Value	Units
Total Energy	-7303.62065403	Eh
Nuclear Repulsion	4797.73553837	Eh
Electronic Energy	-12101.35619239	Eh
One Electron Energy	-19674.08391507	Eh
Two Electron Energy	7572.72772267	Eh
Potential Energy	-14593.61109735	Eh
Kinetic Energy	7289.99044333	Eh
Virial Ratio	2.00186972
Dispersion correction	-0.030995156	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.66677	1.28455	-0.38221
y	-55.45947	55.04543	-0.41405
z	-74.52217	72.42142	-2.10075
μ [Debye]			5.52843

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-7303.62065403	Eh
Final Single Point Energy	-7303.65164918
Nuclear Repulsion	4797.73553837	Eh
Dispersion correction	-0.030995156	Eh

Report data

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