metconazole_cis_CONF7_gas

Title:	metconazole_cis_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465545
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_CONF7_gas
Cl	4.738503	-0.314024	1.470805
O	-2.013927	0.129571	-1.768002
N	-0.067001	-1.392929	-0.574539
N	0.106215	-1.341909	-1.899492
N	1.930809	-2.159482	-1.038948
C	-2.173805	0.026484	-0.357638
C	-3.679716	-0.168172	0.006690
C	-1.812956	1.351239	0.343849
C	-4.226044	1.257965	-0.190853
C	-3.078239	2.216348	0.166019
C	-1.369752	-1.208681	0.065396
C	-0.552501	2.086179	-0.104499
C	-3.853952	-0.586855	1.472392
C	-4.401283	-1.183352	-0.874951
C	0.757182	1.458045	0.287671
C	1.055098	-1.905929	-0.082892
C	1.780933	1.305382	-0.642806
C	1.013594	1.080768	1.604643
C	3.011342	0.773882	-0.287184
C	2.234683	0.541114	1.976663
C	1.328055	-1.790403	-2.151006
C	3.230392	0.378253	1.023101
H	-1.708746	1.125023	1.408342
H	-5.115982	1.423138	0.416202
H	-4.556282	1.407013	-1.224143
H	-2.931350	2.963992	-0.616801
H	-3.281575	2.779959	1.075802
H	-1.942141	-2.115473	-0.142995
H	-1.168909	-1.179502	1.133778
H	-0.594347	3.087194	0.336398
H	-0.577075	2.248052	-1.184706
H	-3.397498	0.104923	2.180692
H	-4.916495	-0.622621	1.712362
H	-3.462290	-1.585678	1.675147
H	-4.025656	-2.200361	-0.742658
H	-5.458311	-1.209389	-0.609325
H	-4.347756	-0.945619	-1.936556
H	-2.633935	0.770372	-2.131820
H	1.201458	-2.083985	0.970836
H	1.627209	1.632707	-1.664840
H	0.263999	1.233953	2.372354
H	3.797493	0.667586	-1.022187
H	2.421712	0.268616	3.006837
H	1.744557	-1.833173	-3.145286
H	-0.609736	-0.867523	-2.452015

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	1.718745
O2	H38	0.963016
O2	C6	1.423135
N3	C16	1.328154
N3	N4	1.337201
N3	C11	1.463087
N4	C21	1.325632
N4	H45	1.021229
N5	C21	1.317651
N5	C16	1.321061
C6	C7	1.561536
C6	C11	1.533327
C6	C8	1.541840
C7	C13	1.534254
C7	C14	1.525956
C7	C9	1.539923
C8	C10	1.543042
C8	H23	1.093242
C8	C12	1.526401
C9	C10	1.537307
C9	H25	1.094971
C9	H24	1.089857
C10	H27	1.089361
C10	H26	1.092408
C11	H29	1.087488
C11	H28	1.092395
C12	C15	1.504533
C12	H30	1.094611
C12	H31	1.092545
C13	H32	1.090227
C13	H33	1.089891
C13	H34	1.091859
C14	H37	1.089214
C14	H36	1.090203
C14	H35	1.092202
C15	C18	1.393736
C15	C17	1.391819
C16	H39	1.078642
C17	C19	1.386674
C17	H40	1.084125
C18	C20	1.385887
C18	H41	1.083854
C19	H42	1.081463
C19	C22	1.386128
C20	H43	1.081893
C20	C22	1.388251
C21	H44	1.078840

Total SCF energy

	Value	Units
Total Energy	-1361.19516041	Eh
Nuclear Repulsion	2112.69127989	Eh
Electronic Energy	-3473.88644029	Eh
One Electron Energy	-6035.15538825	Eh
Two Electron Energy	2561.26894796	Eh
Potential Energy	-2717.69445625	Eh
Kinetic Energy	1356.49929584	Eh
Virial Ratio	2.00346175

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-43.24531	40.94879	-2.29652
y	5.45899	-6.17812	-0.71912
z	-2.64023	1.24120	-1.39903
μ [Debye]			7.07535

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1361.19516041	Eh
Dispersion correction	-0.02994622	Eh
Final Single Point Energy	-1361.22510663	Eh
Nuclear Repulsion	2112.69127989	Eh

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