oxpoconazole_CONF4_gas

Title:	oxpoconazole_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435847
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H24ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
oxpoconazole_CONF4_gas
Cl	-4.552299	-1.246768	0.368285
O	3.355195	1.623170	0.422964
O	0.294238	-0.804163	1.737832
N	1.877524	-0.056525	0.278160
N	0.328812	-1.711311	-0.335180
N	-0.710478	-2.352622	-2.174316
C	2.242384	1.119756	1.113348
C	3.025484	-0.456949	-0.576503
C	4.082654	0.515867	-0.021645
C	1.139893	2.171827	1.111098
C	2.634211	0.755524	2.548776
C	3.455150	-1.901587	-0.353452
C	2.838614	-0.181668	-2.068043
C	0.758600	2.719834	-0.259901
C	0.831824	-0.833147	0.659137
C	-0.662855	3.299426	-0.283828
C	-1.702544	2.224232	-0.126985
C	-0.171403	-2.969447	-0.085998
C	-0.056833	-1.389804	-1.606212
C	-2.019330	1.394216	-1.198997
C	-2.316052	1.969025	1.094731
C	-0.777638	-3.351684	-1.239672
C	-2.893313	0.328801	-1.060630
C	-3.195078	0.909060	1.254833
C	-3.472591	0.088407	0.175071
H	4.656579	0.047800	0.789343
H	4.788484	0.839769	-0.786569
H	1.462422	2.993157	1.757788
H	0.271695	1.731076	1.603368
H	1.765212	0.525017	3.157014
H	3.152880	1.605902	2.992746
H	3.301279	-0.106001	2.593361
H	3.559182	-2.128210	0.708612
H	4.424738	-2.071215	-0.824993
H	2.758173	-2.615089	-0.790526
H	2.469354	0.828664	-2.245174
H	3.801723	-0.273801	-2.572609
H	2.168524	-0.891759	-2.545718
H	1.471959	3.485698	-0.568302
H	0.814491	1.929064	-1.012439
H	-0.815980	3.826196	-1.228955
H	-0.772485	4.049184	0.504459
H	-0.045345	-3.457082	0.864536
H	0.127146	-0.415612	-2.026135
H	-1.570391	1.578613	-2.168949
H	-2.100482	2.603305	1.946350
H	-1.265876	-4.289549	-1.450214
H	-3.106525	-0.318934	-1.899584
H	-3.652229	0.717620	2.215672

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	1.727945
O2	C9	1.397496
O2	C7	1.402998
O3	C15	1.205579
N4	C15	1.357120
N4	C8	1.486136
N4	C7	1.488052
N5	C18	1.376667
N5	C19	1.366606
N5	C15	1.418753
N6	C19	1.294995
N6	C22	1.369743
C7	C10	1.523924
C7	C11	1.531877
C8	C9	1.540080
C8	C12	1.523596
C8	C13	1.528199
C9	H27	1.090054
C9	H26	1.098261
C10	C14	1.524905
C10	H28	1.093991
C10	H29	1.091036
C11	H31	1.090536
C11	H30	1.085470
C11	H32	1.090501
C12	H33	1.090945
C12	H34	1.091433
C12	H35	1.088988
C13	H38	1.086933
C13	H37	1.091171
C13	H36	1.090183
C14	H39	1.091119
C14	H40	1.093048
C14	C16	1.535263
C16	H42	1.093413
C16	H41	1.092794
C16	C17	1.503860
C17	C20	1.392297
C17	C21	1.390724
C18	H43	1.075729
C18	C22	1.358157
C19	H44	1.076677
C20	C23	1.384955
C20	H45	1.084599
C21	H46	1.083530
C21	C24	1.386306
C22	H47	1.078098
C23	H48	1.081140
C23	C25	1.385752
C24	H49	1.081133
C24	C25	1.384330

Total SCF energy

	Value	Units
Total Energy	-1513.49047203	Eh
Nuclear Repulsion	2574.06969497	Eh
Electronic Energy	-4087.56016700	Eh
One Electron Energy	-7185.65736564	Eh
Two Electron Energy	3098.09719864	Eh
Potential Energy	-3021.68847024	Eh
Kinetic Energy	1508.19799821	Eh
Virial Ratio	2.00350914
Dispersion correction	-0.034008428	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.66789	-30.72675	1.94114
y	11.31601	-10.71863	0.59739
z	-1.65092	1.79966	0.14874
μ [Debye]			5.17618

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49047203	Eh
Final Single Point Energy	-1513.52448046
Nuclear Repulsion	2574.06969497	Eh
Dispersion correction	-0.034008428	Eh

Report data

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