metconazole_trans_CONF44_gas

Title:	metconazole_trans_CONF44_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436257
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_CONF44_gas
Cl	4.387754	1.058293	2.587222
O	-1.246488	-0.566273	1.142463
N	-0.492563	-1.790520	-1.345949
N	-0.015624	-1.690597	-2.591641
N	1.418221	-2.832676	-1.302955
C	-1.970295	-0.217392	-0.010277
C	-3.489486	-0.025400	0.328862
C	-1.620572	1.170182	-0.589182
C	-4.011192	0.747584	-0.901043
C	-2.801559	1.485716	-1.508022
C	-1.840079	-1.370040	-1.026400
C	-0.258684	1.414352	-1.240054
C	-3.654728	0.817328	1.600400
C	-4.268078	-1.320820	0.560792
C	0.906474	1.327373	-0.286069
C	0.373769	-2.483750	-0.592206
C	1.979860	0.478872	-0.533931
C	0.951063	2.108488	0.869878
C	3.051185	0.386252	0.341257
C	2.015274	2.033577	1.753643
C	1.131273	-2.323867	-2.517555
C	3.061810	1.164817	1.485292
H	-1.679322	1.859038	0.258950
H	-4.812121	1.432625	-0.618224
H	-4.448285	0.062085	-1.630838
H	-2.596326	1.135740	-2.522947
H	-2.960525	2.561771	-1.585083
H	-2.316823	-1.131373	-1.976066
H	-2.348865	-2.244810	-0.624227
H	-0.286833	2.426083	-1.659429
H	-0.101512	0.746813	-2.087956
H	-3.180178	1.797187	1.545419
H	-4.717151	0.995021	1.776212
H	-3.254643	0.305123	2.474117
H	-3.804652	-1.932718	1.337019
H	-5.280223	-1.087446	0.894994
H	-4.374456	-1.929497	-0.337559
H	-0.413977	-0.085107	1.163688
H	0.201068	-2.709733	0.447400
H	1.987499	-0.123108	-1.431876
H	0.145842	2.799475	1.089708
H	3.865787	-0.292781	0.131639
H	2.032226	2.647724	2.643288
H	1.779701	-2.426020	-3.373988

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	1.727346
O2	C6	1.405142
O2	H38	0.961793
N3	C16	1.341353
N3	N4	1.337611
N3	C11	1.447313
N4	C21	1.312209
N5	C16	1.310646
N5	C21	1.347768
C6	C7	1.568381
C6	C11	1.542096
C6	C8	1.543632
C7	C14	1.529088
C7	C13	1.534374
C7	C9	1.543486
C8	H23	1.094213
C8	C10	1.529235
C8	C12	1.529049
C9	H24	1.091217
C9	C10	1.541582
C9	H25	1.092502
C10	H27	1.090460
C10	H26	1.093013
C11	H29	1.088958
C11	H28	1.089088
C12	H31	1.090527
C12	H30	1.095567
C12	C15	1.508392
C13	H34	1.088946
C13	H32	1.090112
C13	H33	1.091434
C14	H35	1.091655
C14	H36	1.091142
C14	H37	1.090339
C15	C17	1.390520
C15	C18	1.395830
C16	H39	1.077810
C17	C19	1.386459
C17	H40	1.081084
C18	H41	1.083591
C18	C20	1.385351
C19	H42	1.081019
C19	C22	1.383869
C20	C22	1.386360
C20	H43	1.081172
C21	H44	1.079061

Total SCF energy

	Value	Units
Total Energy	-1360.81991290	Eh
Nuclear Repulsion	2052.82700151	Eh
Electronic Energy	-3413.64691441	Eh
One Electron Energy	-5937.65293182	Eh
Two Electron Energy	2524.00601741	Eh
Potential Energy	-2716.95561367	Eh
Kinetic Energy	1356.13570077	Eh
Virial Ratio	2.00345409
Dispersion correction	-0.027852145	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.36379	37.90027	-1.46352
y	2.46244	-1.65659	0.80586
z	-7.63681	7.49469	-0.14212
μ [Debye]			4.26197

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1360.8199129	Eh
Final Single Point Energy	-1360.84776504
Nuclear Repulsion	2052.82700151	Eh
Dispersion correction	-0.027852145	Eh

Report data

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