oxpoconazole_CONF15_octanol

Title:	oxpoconazole_CONF15_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212191
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C19H24ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
oxpoconazole_CONF15_octanol
Cl	-4.496472	-1.246065	-0.204318
O	3.348859	1.636575	0.312424
O	0.359374	-0.721389	1.900932
N	1.856526	-0.047386	0.328859
N	0.349445	-1.802409	-0.087649
N	-0.434957	-3.767635	-0.692433
C	2.314287	1.134254	1.118475
C	2.854767	-0.390649	-0.722981
C	3.993299	0.533799	-0.271670
C	1.231399	2.199159	1.242643
C	2.861083	0.751801	2.493478
C	3.322646	-1.838755	-0.682953
C	2.419996	-0.006158	-2.132893
C	0.767266	2.824910	-0.069372
C	0.861631	-0.812054	0.801577
C	-0.658511	3.388280	0.018817
C	-1.684450	2.290652	-0.017115
C	-0.307195	-1.607518	-1.278345
C	0.214787	-3.118598	0.228583
C	-2.099929	1.764917	-1.240104
C	-2.189246	1.714743	1.144721
C	-0.778735	-2.833105	-1.631893
C	-2.971069	0.689652	-1.308215
C	-3.053867	0.629821	1.098467
C	-3.432177	0.120998	-0.131327
H	4.657869	0.025076	0.439059
H	4.600185	0.879376	-1.109008
H	1.613731	2.984037	1.901629
H	0.394083	1.755259	1.780572
H	3.543223	-0.098151	2.449902
H	2.068975	0.505172	3.194666
H	3.410948	1.602428	2.898713
H	2.619885	-2.528811	-1.146909
H	3.525811	-2.174188	0.335118
H	4.255952	-1.918301	-1.243912
H	2.111946	1.037328	-2.197400
H	3.262115	-0.142139	-2.813509
H	1.611010	-0.629315	-2.506040
H	1.451806	3.623373	-0.360970
H	0.789552	2.092898	-0.880042
H	-0.823390	4.066837	-0.821004
H	-0.769013	3.985703	0.927763
H	-0.423490	-0.636292	-1.725011
H	0.639145	-3.536550	1.128278
H	-1.734587	2.198529	-2.164062
H	-1.906605	2.111495	2.112340
H	-1.357510	-3.087152	-2.505978
H	-3.277284	0.296847	-2.268564
H	-3.422974	0.191771	2.015951

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	C25	1.734045
O2	C9	1.404487
O2	C7	1.404416
O3	C15	1.212049
N4	C7	1.493088
N4	C8	1.490195
N4	C15	1.340894
N5	C15	1.426135
N5	C18	1.373650
N5	C19	1.360327
N6	C22	1.368983
N6	C19	1.300649
C7	C11	1.528362
C7	C10	1.523839
C8	C9	1.534451
C8	C13	1.524700
C8	C12	1.522342
C9	H26	1.097993
C9	H27	1.090353
C10	C14	1.525899
C10	H28	1.093834
C10	H29	1.089731
C11	H32	1.090932
C11	H30	1.090703
C11	H31	1.086244
C12	H35	1.091816
C12	H34	1.090990
C12	H33	1.088717
C13	H37	1.091281
C13	H36	1.089917
C13	H38	1.087208
C14	C16	1.535579
C14	H40	1.092485
C14	H39	1.091406
C16	C17	1.502874
C16	H42	1.093301
C16	H41	1.092211
C17	C20	1.394533
C17	C21	1.391529
C18	C22	1.359930
C18	H43	1.075321
C19	H44	1.078988
C20	C23	1.385539
C20	H45	1.084063
C21	C24	1.388079
C21	H46	1.083321
C22	H47	1.078677
C23	C25	1.386021
C23	H48	1.081820
C24	C25	1.383623
C24	H49	1.081621

Solvation input


CPCM Dielectric	-0.03036947Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1513.51856408	Eh
Nuclear Repulsion	2568.28217757	Eh
Electronic Energy	-4081.80074166	Eh
One Electron Energy	-7174.19464680	Eh
Two Electron Energy	3092.39390514	Eh
Potential Energy	-3021.67920909	Eh
Kinetic Energy	1508.16064500	Eh
Virial Ratio	2.00355262
Dispersion correction	-0.033871728	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.52748	-28.94341	2.58407
y	13.84436	-11.81122	2.03314
z	-2.28180	1.42482	-0.85699
μ [Debye]			8.63671

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51856408	Eh
Final Single Point Energy	-1513.55243581
CPCM Dielectric	-0.03036947	Eh
Nuclear Repulsion	2568.28217757	Eh
Dispersion correction	-0.033871728	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License