metconazole_cis_CONF12_gas

Title:	metconazole_cis_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436306
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_cis_CONF12_gas
Cl	5.027270	2.569489	1.593062
O	-2.389299	-0.595356	-1.923404
N	-1.123870	-2.761981	-0.356430
N	-0.715084	-2.847379	-1.626041
N	0.775031	-3.821378	-0.274032
C	-2.291278	-0.583929	-0.527905
C	-3.487307	0.236299	0.044341
C	-1.007899	0.121912	0.041545
C	-2.923261	0.768857	1.364653
C	-1.503778	1.199061	1.018000
C	-2.330055	-2.038603	-0.011564
C	-0.044020	0.648129	-1.022482
C	-4.770379	-0.566497	0.240230
C	-3.806936	1.412436	-0.886990
C	1.229297	1.145348	-0.398514
C	-0.219071	-3.345559	0.436641
C	1.469897	2.500055	-0.202764
C	2.195833	0.240176	0.034826
C	2.632077	2.947442	0.408362
C	3.362344	0.666894	0.646281
C	0.426546	-3.490054	-1.529673
C	3.572837	2.024655	0.831604
H	-0.444561	-0.606828	0.634267
H	-2.906186	-0.022965	2.122354
H	-3.531911	1.576127	1.776980
H	-1.512590	2.182285	0.540640
H	-0.858298	1.290186	1.891706
H	-3.183927	-2.569991	-0.434031
H	-2.415218	-2.072485	1.075173
H	-0.522462	1.442884	-1.599134
H	0.199175	-0.145451	-1.732560
H	-5.098424	-1.029606	-0.692085
H	-4.674337	-1.348965	0.995479
H	-5.574431	0.091637	0.573811
H	-2.930741	2.003181	-1.152541
H	-4.259984	1.074405	-1.816899
H	-4.515904	2.079858	-0.392800
H	-1.782268	-1.261305	-2.277417
H	-0.324404	-3.402322	1.509295
H	0.739512	3.227204	-0.536653
H	2.040057	-0.823383	-0.112151
H	2.804679	4.005363	0.550398
H	4.104533	-0.049038	0.971594
H	1.022019	-3.727119	-2.397137

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	1.729751
O2	C6	1.398984
O2	H38	0.968143
N3	C11	1.448133
N3	N4	1.336529
N3	C16	1.337231
N4	C21	1.313635
N5	C21	1.344564
N5	C16	1.311373
C6	C11	1.544082
C6	C7	1.559078
C6	C8	1.571479
C7	C9	1.531336
C7	C14	1.533896
C7	C13	1.526148
C8	C10	1.536102
C8	H23	1.095322
C8	C12	1.529091
C9	H25	1.091858
C9	C10	1.523212
C9	H24	1.096077
C10	H27	1.090096
C10	H26	1.093014
C11	H29	1.090595
C11	H28	1.090848
C12	H30	1.092277
C12	C15	1.502631
C12	H31	1.092302
C13	H34	1.091291
C13	H33	1.091733
C13	H32	1.091464
C14	H35	1.089594
C14	H37	1.091930
C14	H36	1.088232
C15	C18	1.393310
C15	C17	1.389762
C16	H39	1.079307
C17	C19	1.387189
C17	H40	1.083370
C18	C20	1.384454
C18	H41	1.084908
C19	C22	1.384088
C19	H42	1.081278
C20	C22	1.386422
C20	H43	1.081310
C21	H44	1.078555

Total SCF energy

	Value	Units
Total Energy	-1360.82774029	Eh
Nuclear Repulsion	1998.31002164	Eh
Electronic Energy	-3359.13776193	Eh
One Electron Energy	-5828.70348448	Eh
Two Electron Energy	2469.56572255	Eh
Potential Energy	-2716.97076330	Eh
Kinetic Energy	1356.14302302	Eh
Virial Ratio	2.00345444
Dispersion correction	-0.026011714	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.40720	37.11557	-1.29163
y	-1.59848	1.41663	-0.18186
z	-2.61583	3.13732	0.52149
μ [Debye]			3.57060

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1360.82774029	Eh
Final Single Point Energy	-1360.853752
Nuclear Repulsion	1998.31002164	Eh
Dispersion correction	-0.026011714	Eh

Report data

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