flupoxam_CONF231_octanol

Title:	flupoxam_CONF231_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371847
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H14ClF5N4O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
flupoxam_CONF231_octanol
Cl	1.090114	-4.776244	1.559398
F	2.078364	1.632928	-0.755753
F	4.147888	1.270701	-0.198918
F	4.710471	0.473624	-2.752932
F	3.835748	2.437975	-2.624224
F	2.654897	0.776903	-3.323486
O	2.566670	-0.702227	0.627850
O	-5.654955	0.131930	-2.258388
N	-2.399436	-0.241339	0.162829
N	-3.410443	-0.423382	-0.682798
N	-3.303567	1.716098	-0.051363
N	-5.496440	2.313401	-1.659966
C	-1.551967	-1.325860	0.491959
C	0.660989	-2.187580	0.897791
C	-0.181055	-1.134593	0.568819
C	2.148947	-1.976010	1.043797
C	-2.347103	1.054910	0.554097
C	-2.112636	-2.572102	0.720280
C	0.083686	-3.432919	1.129772
C	2.827127	-0.604785	-0.745339
C	-1.398842	1.615080	1.519300
C	-1.283628	-3.633331	1.035718
C	3.153664	0.850294	-1.012569
C	-3.925554	0.773527	-0.786205
C	-1.182520	0.997669	2.749963
C	-0.717522	2.787484	1.202855
C	3.597734	1.142053	-2.458070
C	-0.281654	1.544874	3.648807
C	0.187135	3.327343	2.104545
C	0.408317	2.706174	3.325785
C	-5.111661	1.035254	-1.642709
H	0.240791	-0.160340	0.367244
H	2.417944	-2.060272	2.100229
H	2.700556	-2.761263	0.513836
H	-3.182126	-2.718623	0.657045
H	3.674671	-1.237922	-1.034544
H	1.969982	-0.899932	-1.361808
H	-1.707218	-4.611534	1.218048
H	-1.723260	0.097668	3.014338
H	-0.885423	3.269068	0.247994
H	-0.121290	1.065011	4.605283
H	0.721419	4.233353	1.850192
H	1.115143	3.128631	4.028129
H	-5.010889	3.015451	-1.125551
H	-6.293988	2.593630	-2.208369

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	C19	1.732627
F2	C23	1.354526
F3	C23	1.351759
F4	C27	1.331137
F5	C27	1.328033
F6	C27	1.330872
O7	C16	1.403577
O7	C20	1.401064
O8	C31	1.220747
N9	N10	1.330549
N9	C13	1.415174
N9	C17	1.355024
N10	C24	1.307143
N11	C17	1.310944
N11	C24	1.347331
N12	C31	1.334920
N12	H45	1.007649
N12	H44	1.007092
C13	C15	1.386323
C13	C18	1.385496
C14	C19	1.392107
C14	C16	1.510000
C14	C15	1.387819
C15	H32	1.080627
C16	H33	1.093393
C16	H34	1.096245
C17	C21	1.464447
C18	H35	1.081331
C18	C22	1.383099
C19	C22	1.385120
C20	H36	1.096737
C20	H37	1.096286
C20	C23	1.515023
C21	C25	1.393744
C21	C26	1.392432
C22	H38	1.081459
C23	C27	1.540063
C24	C31	1.486254
C25	C28	1.385248
C25	H39	1.082726
C26	H40	1.082531
C26	C29	1.386686
C28	H41	1.082050
C28	C30	1.388892
C29	H42	1.082132
C29	C30	1.387876
C30	H43	1.082294

Solvation input


CPCM Dielectric	-0.04433950Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2061.57673322	Eh
Nuclear Repulsion	3353.38224997	Eh
Electronic Energy	-5414.95898318	Eh
One Electron Energy	-9504.10820921	Eh
Two Electron Energy	4089.14922603	Eh
Potential Energy	-4116.44648653	Eh
Kinetic Energy	2054.86975332	Eh
Virial Ratio	2.00326394
Dispersion correction	-0.023987769	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.83756	25.43788	1.60032
y	2.95019	-2.65566	0.29453
z	18.89548	-17.25275	1.64274
μ [Debye]			5.87719

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57673322	Eh
Final Single Point Energy	-2061.60072098
CPCM Dielectric	-0.0443395	Eh
Nuclear Repulsion	3353.38224997	Eh
Dispersion correction	-0.023987769	Eh

Report data

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