metconazole_cis_CONF3_gas

Title:	metconazole_cis_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466572
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C17H23ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
metconazole_cis_CONF3_gas
Cl	4.944582	0.269963	-0.121418
O	-1.410051	0.575629	-1.332393
N	-0.246689	-1.728438	-0.269698
N	0.629397	-1.160055	-1.105669
N	1.694452	-2.708376	-0.005082
C	-2.112636	-0.023244	-0.255521
C	-3.666357	0.074508	-0.459908
C	-1.826511	0.681103	1.117141
C	-3.983638	1.388935	0.257848
C	-3.173467	1.310997	1.541968
C	-1.687073	-1.489621	-0.314852
C	-0.753668	1.782651	1.087931
C	-4.408940	-1.070600	0.244916
C	-4.091398	0.082473	-1.925653
C	0.659705	1.387108	0.766998
C	0.432617	-2.673703	0.371903
C	1.334594	1.934434	-0.321097
C	1.362221	0.519890	1.599900
C	2.656577	1.614129	-0.591268
C	2.682729	0.183462	1.345049
C	1.798862	-1.750753	-0.909663
C	3.323540	0.727704	0.240590
H	-1.517101	-0.067535	1.853684
H	-5.053011	1.520962	0.426202
H	-3.665255	2.247677	-0.346130
H	-3.033560	2.287195	2.006380
H	-3.683923	0.694201	2.281700
H	-2.062613	-1.951271	-1.231160
H	-2.092145	-2.041902	0.529044
H	-0.754444	2.228733	2.086126
H	-1.068761	2.593523	0.424666
H	-4.297478	-2.022659	-0.276688
H	-4.108037	-1.219115	1.282864
H	-5.476722	-0.852935	0.257315
H	-3.762675	-0.808818	-2.463182
H	-5.179463	0.106617	-1.988387
H	-3.732007	0.951086	-2.477423
H	-1.759962	1.450852	-1.523550
H	-0.028120	-3.325191	1.098692
H	0.831140	2.647207	-0.963123
H	0.884443	0.114001	2.484418
H	3.168617	2.061652	-1.432479
H	3.215100	-0.488455	2.004341
H	2.696654	-1.470810	-1.437988
H	0.355716	-0.313659	-1.603351

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C22	1.722891
O2	H38	0.961766
O2	C6	1.418424
N3	N4	1.337697
N3	C16	1.329148
N3	C11	1.460746
N4	C21	1.324761
N4	H45	1.019301
N5	C16	1.317402
N5	C21	1.321442
C6	C7	1.570152
C6	C11	1.528033
C6	C8	1.569131
C7	C14	1.526149
C7	C13	1.536059
C7	C9	1.530869
C8	C10	1.546459
C8	H23	1.094847
C8	C12	1.537938
C9	H24	1.090565
C9	H25	1.097085
C9	C10	1.520334
C10	H26	1.090053
C10	H27	1.090049
C11	H28	1.092598
C11	H29	1.086857
C12	H31	1.093946
C12	C15	1.502357
C12	H30	1.093336
C13	H33	1.090842
C13	H34	1.089812
C13	H32	1.091289
C14	H37	1.090000
C14	H36	1.090139
C14	H35	1.091511
C15	C18	1.392595
C15	C17	1.392477
C16	H39	1.079323
C17	C19	1.386804
C17	H40	1.083378
C18	H41	1.084154
C18	C20	1.386317
C19	H42	1.081711
C19	C22	1.386570
C20	H43	1.081461
C20	C22	1.388045
C21	H44	1.078669

Total SCF energy

	Value	Units
Total Energy	-1361.19479991	Eh
Nuclear Repulsion	2120.59521106	Eh
Electronic Energy	-3481.79001097	Eh
One Electron Energy	-6050.62660270	Eh
Two Electron Energy	2568.83659173	Eh
Potential Energy	-2717.68132772	Eh
Kinetic Energy	1356.48652781	Eh
Virial Ratio	2.00347093

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-44.53109	42.41477	-2.11632
y	3.62726	-4.46468	-0.83742
z	0.96274	-1.45958	-0.49684
μ [Debye]			5.92132

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1361.19479991	Eh
Dispersion correction	-0.03046007	Eh
Final Single Point Energy	-1361.22525998	Eh
Nuclear Repulsion	2120.59521106	Eh

Report data

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