metconazole_trans_CONF1_gas

Title:	metconazole_trans_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436270
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H22ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
metconazole_trans_CONF1_gas
Cl	4.901799	0.658865	-0.655307
O	-2.785492	-1.511516	0.717275
N	-0.057567	-1.596748	-0.329757
N	-0.184416	-2.323845	0.784977
N	1.895628	-2.501321	-0.009763
C	-2.218648	-0.396109	0.072187
C	-3.407457	0.344889	-0.643333
C	-1.736764	0.587775	1.171818
C	-3.890677	1.371204	0.417876
C	-3.082001	1.107799	1.688698
C	-1.171138	-0.886764	-0.933616
C	-0.844978	1.771549	0.762547
C	-4.532468	-0.621494	-1.022926
C	-2.994463	1.072291	-1.928645
C	0.580147	1.464203	0.392632
C	1.191194	-1.718543	-0.790623
C	1.431810	0.825746	1.291920
C	1.106833	1.856089	-0.833161
C	2.755955	0.574505	0.979262
C	2.433507	1.617128	-1.163906
C	1.011163	-2.843189	0.941435
C	3.252492	0.973622	-0.252432
H	-1.209739	0.025975	1.948899
H	-4.964801	1.291873	0.592173
H	-3.715005	2.390827	0.064088
H	-2.974845	1.999678	2.309355
H	-3.565502	0.346434	2.299683
H	-0.737441	-0.066744	-1.501909
H	-1.667822	-1.556176	-1.642198
H	-0.822057	2.448373	1.622722
H	-1.308133	2.352001	-0.036990
H	-5.314076	-0.072518	-1.552471
H	-4.185135	-1.414509	-1.688139
H	-4.986806	-1.093761	-0.155692
H	-2.155824	1.755879	-1.794132
H	-2.734156	0.380140	-2.731870
H	-3.832859	1.669432	-2.290633
H	-2.059117	-2.013837	1.118535
H	1.543432	-1.212521	-1.675859
H	1.057643	0.512982	2.259202
H	0.474792	2.371464	-1.547732
H	3.397624	0.063511	1.682893
H	2.826200	1.935451	-2.120106
H	1.245205	-3.491657	1.771120

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	C22	1.726729
O2	C6	1.407687
O2	H38	0.970029
N3	C11	1.452158
N3	N4	1.336934
N3	C16	1.336651
N4	C21	1.312862
N5	C16	1.310996
N5	C21	1.343105
C6	C11	1.532860
C6	C7	1.572995
C6	C8	1.552233
C7	C13	1.530894
C7	C9	1.553380
C7	C14	1.533527
C8	C10	1.532075
C8	H23	1.094180
C8	C12	1.537565
C9	H24	1.091062
C9	C10	1.529159
C9	H25	1.093461
C10	H26	1.091854
C10	H27	1.089382
C11	H28	1.087880
C11	H29	1.094027
C12	C15	1.504088
C12	H30	1.094768
C12	H31	1.091190
C13	H34	1.086993
C13	H33	1.091797
C13	H32	1.092110
C14	H36	1.091789
C14	H35	1.090276
C14	H37	1.091110
C15	C17	1.393440
C15	C18	1.390518
C16	H39	1.078783
C17	C19	1.383560
C17	H40	1.083262
C18	C20	1.388005
C18	H41	1.084297
C19	C22	1.386692
C19	H42	1.080718
C20	C22	1.384060
C20	H43	1.081599
C21	H44	1.078732

Total SCF energy

	Value	Units
Total Energy	-1360.82040163	Eh
Nuclear Repulsion	2089.75005839	Eh
Electronic Energy	-3450.57046002	Eh
One Electron Energy	-6011.79416254	Eh
Two Electron Energy	2561.22370251	Eh
Potential Energy	-2716.96763754	Eh
Kinetic Energy	1356.14723591	Eh
Virial Ratio	2.00344591
Dispersion correction	-0.029418153	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.78574	39.05032	-0.73542
y	6.95367	-6.08894	0.86473
z	-1.57499	1.26062	-0.31437
μ [Debye]			2.99396

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1360.82040163	Eh
Final Single Point Energy	-1360.84981978
Nuclear Repulsion	2089.75005839	Eh
Dispersion correction	-0.029418153	Eh

Report data

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