Benzpyrimoxan_CONF43_octanol

Title:	Benzpyrimoxan_CONF43_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352216
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H15F3N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
Benzpyrimoxan_CONF43_octanol
F	-5.293719	1.563330	-1.768970
F	-4.822726	2.713328	-0.018078
F	-6.139048	1.019874	0.131795
O	3.416389	0.917311	1.249214
O	4.061233	0.804102	-0.969586
O	0.773749	-1.168161	0.351031
N	1.947331	-3.128469	0.378372
N	4.291239	-3.133158	0.118576
C	3.103814	0.429498	-0.025339
C	4.468406	2.846530	0.253230
C	3.466623	2.337954	1.273800
C	4.159623	2.216339	-1.092666
C	3.093738	-1.067941	0.062699
C	1.927097	-1.815379	0.268233
C	4.257916	-1.804505	0.006394
C	-0.429403	-1.924093	0.464437
C	-1.592307	-1.000222	0.256448
C	-1.566186	0.000437	-0.712448
C	-2.753774	-1.189774	0.993845
C	-3.843442	0.583047	-0.200605
C	-2.680179	0.789032	-0.936531
C	-3.878156	-0.409088	0.768328
C	3.128206	-3.723885	0.297114
C	-5.026026	1.462065	-0.459593
H	2.119801	0.820409	-0.335484
H	4.409546	3.934215	0.178772
H	5.484861	2.591333	0.563690
H	2.469958	2.752014	1.068287
H	3.741967	2.625423	2.288698
H	4.945068	2.413982	-1.822361
H	3.221011	2.621069	-1.495759
H	-0.485832	-2.402506	1.445051
H	-0.448262	-2.716442	-0.288846
H	5.211640	-1.311983	-0.143543
H	-0.678380	0.169571	-1.307514
H	-2.789200	-1.959107	1.755620
H	-2.632159	1.561457	-1.693891
H	-4.766275	-0.587943	1.358912
H	3.129625	-4.803966	0.388182

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C24	1.340292
F2	C24	1.342358
F3	C24	1.335699
O4	C11	1.421743
O4	C9	1.400054
O5	C9	1.395916
O5	C12	1.421001
O6	C16	1.425436
O6	C14	1.325126
N7	C23	1.324986
N7	C14	1.317856
N8	C15	1.333797
N8	C23	1.316617
C9	H25	1.103305
C9	C13	1.500059
C10	H27	1.093020
C10	C11	1.517821
C10	H26	1.091818
C10	C12	1.517868
C11	H29	1.090170
C11	H28	1.098646
C12	H31	1.098764
C12	H30	1.090157
C13	C15	1.378770
C13	C14	1.400699
C15	H34	1.083812
C16	H32	1.092551
C16	C17	1.499714
C16	H33	1.093439
C17	C19	1.388773
C17	C18	1.393112
C18	H35	1.082086
C18	C21	1.383140
C19	C22	1.387286
C19	H36	1.083249
C20	C22	1.387216
C20	C24	1.496079
C20	C21	1.391832
C21	H37	1.082839
C22	H38	1.081450
C23	H39	1.083914

Solvation input


CPCM Dielectric	-0.02678399Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1253.60609233	Eh
Nuclear Repulsion	2030.76030589	Eh
Electronic Energy	-3284.36639822	Eh
One Electron Energy	-5752.44446855	Eh
Two Electron Energy	2468.07807032	Eh
Potential Energy	-2502.30887112	Eh
Kinetic Energy	1248.70277878	Eh
Virial Ratio	2.00392673
Dispersion correction	-0.016239329	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.60688	-36.57035	0.03652
y	0.41239	0.54377	0.95616
z	3.31095	-3.28481	0.02614
μ [Debye]			2.43305

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1253.60609233	Eh
Final Single Point Energy	-1253.62233166
CPCM Dielectric	-0.02678399	Eh
Nuclear Repulsion	2030.76030589	Eh
Dispersion correction	-0.016239329	Eh

Report data

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