oxpoconazole_CONF286_octanol

Title:	oxpoconazole_CONF286_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212089
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_CONF286_octanol
Cl	-6.074120	0.644051	0.244244
O	2.920963	1.416199	0.740177
O	0.082679	-1.584011	0.722734
N	2.057404	-0.596822	0.203350
N	1.651499	-2.846765	-0.333742
N	1.649915	-4.597968	-1.664903
C	1.718885	0.698141	0.867030
C	3.357666	-0.494109	-0.507327
C	3.520065	1.028133	-0.468059
C	0.575833	1.397012	0.117494
C	1.447332	0.542230	2.353566
C	4.487902	-1.159947	0.271280
C	3.340917	-0.961364	-1.956333
C	0.292226	2.813178	0.603505
C	1.195356	-1.614594	0.242044
C	-0.793648	3.506085	-0.227595
C	-2.128038	2.820423	-0.135991
C	2.402307	-3.810396	0.293831
C	1.203255	-3.386915	-1.496700
C	-2.579526	1.973695	-1.144159
C	-2.932166	2.983870	0.990284
C	2.393166	-4.877428	-0.551770
C	-3.788894	1.301403	-1.038200
C	-4.144318	2.323190	1.115411
C	-4.561952	1.481233	0.096308
H	4.565866	1.333684	-0.461431
H	3.034821	1.498654	-1.332774
H	-0.322659	0.788093	0.214415
H	0.810492	1.425950	-0.951444
H	0.460936	0.129586	2.548011
H	1.500547	1.516455	2.839438
H	2.193951	-0.100838	2.820290
H	4.386717	-2.243280	0.290239
H	4.538036	-0.801182	1.299679
H	5.442472	-0.937987	-0.207979
H	4.194346	-0.517231	-2.472234
H	3.441963	-2.039537	-2.061425
H	2.440814	-0.636600	-2.479154
H	-0.018489	2.803486	1.651576
H	1.200540	3.417416	0.551359
H	-0.473977	3.555051	-1.271666
H	-0.888740	4.538565	0.116922
H	2.838437	-3.664749	1.267592
H	0.574027	-2.837300	-2.179366
H	-1.979945	1.829683	-2.034928
H	-2.612791	3.641590	1.790179
H	2.878370	-5.830670	-0.411857
H	-4.118418	0.646314	-1.833340
H	-4.754461	2.466177	1.997148

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	1.734765
O2	C7	1.405948
O2	C9	1.403336
O3	C15	1.212455
N4	C7	1.493986
N4	C8	1.485360
N4	C15	1.334348
N5	C15	1.434518
N5	C18	1.373370
N5	C19	1.358365
N6	C22	1.367328
N6	C19	1.301709
C7	C10	1.535185
C7	C11	1.519157
C8	C9	1.531384
C8	C12	1.525452
C8	C13	1.522572
C9	H27	1.097535
C9	H26	1.089544
C10	C14	1.523865
C10	H29	1.094774
C10	H28	1.089708
C11	H32	1.090325
C11	H31	1.089962
C11	H30	1.086766
C12	H35	1.090944
C12	H34	1.090335
C12	H33	1.088213
C13	H36	1.091673
C13	H38	1.090412
C13	H37	1.087985
C14	C16	1.532961
C14	H39	1.093202
C14	H40	1.092180
C16	C17	1.503037
C16	H41	1.093010
C16	H42	1.092588
C17	C21	1.393496
C17	C20	1.391831
C18	C22	1.361500
C18	H43	1.076863
C19	H44	1.078906
C20	C23	1.387723
C20	H45	1.083377
C21	C24	1.386170
C21	H46	1.083710
C22	H47	1.078735
C23	C25	1.384581
C23	H48	1.081654
C24	C25	1.386319
C24	H49	1.081749

Solvation input


CPCM Dielectric	-0.03362755Eh
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	-1513.52232071	Eh
Nuclear Repulsion	2395.67446997	Eh
Electronic Energy	-3909.19679069	Eh
One Electron Energy	-6828.52771385	Eh
Two Electron Energy	2919.33092316	Eh
Potential Energy	-3021.67864926	Eh
Kinetic Energy	1508.15632855	Eh
Virial Ratio	2.00355798
Dispersion correction	-0.028491753	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.89444	-33.20383	2.69061
y	8.66354	-6.36461	2.29894
z	-0.58964	0.51469	-0.07495
μ [Debye]			8.99743

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52232071	Eh
Final Single Point Energy	-1513.55081247
CPCM Dielectric	-0.03362755	Eh
Nuclear Repulsion	2395.67446997	Eh
Dispersion correction	-0.028491753	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License