metconazole_cis_CONF22_gas

Title:	metconazole_cis_CONF22_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436303
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_CONF22_gas
Cl	5.223268	0.848176	0.265529
O	-1.445834	0.437794	-1.468094
N	-0.503066	-2.139770	-0.372700
N	-0.479137	-2.188120	-1.707284
N	-0.551709	-4.257556	-0.866330
C	-1.601060	0.085817	-0.117331
C	-3.052562	-0.432479	0.153028
C	-1.533118	1.399945	0.707325
C	-3.845586	0.877301	0.062693
C	-2.984807	1.927821	0.763876
C	-0.482723	-0.871347	0.324920
C	-0.573665	2.472272	0.178123
C	-3.195663	-1.018396	1.561932
C	-3.584940	-1.448430	-0.853804
C	0.879129	2.090416	0.185521
C	-0.543128	-3.384401	0.112196
C	1.592855	2.048951	1.380382
C	1.546480	1.745871	-0.985908
C	2.924368	1.667614	1.416572
C	2.879633	1.365909	-0.970427
C	-0.514502	-3.476895	-1.959525
C	3.561550	1.324716	0.234618
H	-1.210186	1.143411	1.722507
H	-4.840330	0.778972	0.502996
H	-3.986689	1.144573	-0.986183
H	-3.069927	2.900782	0.277216
H	-3.298704	2.075434	1.798631
H	-0.560360	-1.088996	1.389213
H	0.489843	-0.408546	0.158720
H	-0.705803	3.356596	0.809301
H	-0.877989	2.767036	-0.826395
H	-2.681632	-1.975885	1.662829
H	-2.823773	-0.356594	2.346286
H	-4.248367	-1.208131	1.777938
H	-3.461989	-1.109504	-1.881562
H	-3.124800	-2.432114	-0.758820
H	-4.655751	-1.588237	-0.690573
H	-1.210835	-0.355465	-1.972678
H	-0.560757	-3.606024	1.168290
H	1.102224	2.324263	2.307167
H	1.010367	1.760053	-1.925478
H	3.464592	1.643140	2.353042
H	3.383500	1.100050	-1.889462
H	-0.511047	-3.860853	-2.967326

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	1.728974
O2	C6	1.404473
O2	H38	0.969066
N3	C16	1.336352
N3	N4	1.335674
N3	C11	1.447752
N4	C21	1.313704
N5	C16	1.311483
N5	C21	1.343835
C6	C7	1.564795
C6	C8	1.552935
C6	C11	1.537019
C7	C13	1.532575
C7	C14	1.526202
C7	C9	1.533809
C8	C12	1.533131
C8	H23	1.095760
C8	C10	1.545721
C9	H25	1.091552
C9	H24	1.092269
C9	C10	1.528460
C10	H27	1.091347
C10	H26	1.091209
C11	H29	1.089813
C11	H28	1.089091
C12	C15	1.502158
C12	H31	1.090209
C12	H30	1.094475
C13	H34	1.091258
C13	H33	1.091556
C13	H32	1.091418
C14	H35	1.089162
C14	H37	1.092166
C14	H36	1.090131
C15	C18	1.391515
C15	C17	1.392414
C16	H39	1.079241
C17	C19	1.385516
C17	H40	1.084180
C18	C20	1.386329
C18	H41	1.081855
C19	C22	1.385855
C19	H42	1.081396
C20	C22	1.385222
C20	H43	1.081290
C21	H44	1.078470

Total SCF energy

	Value	Units
Total Energy	-1360.82932120	Eh
Nuclear Repulsion	2032.89020097	Eh
Electronic Energy	-3393.71952218	Eh
One Electron Energy	-5898.03154239	Eh
Two Electron Energy	2504.31202021	Eh
Potential Energy	-2716.97902440	Eh
Kinetic Energy	1356.14970319	Eh
Virial Ratio	2.00345066
Dispersion correction	-0.026931159	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.74953	36.91152	-0.83801
y	1.85581	-1.39291	0.46290
z	5.19617	-4.31219	0.88398
μ [Debye]			3.31211

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1360.8293212	Eh
Final Single Point Energy	-1360.85625236
Nuclear Repulsion	2032.89020097	Eh
Dispersion correction	-0.026931159	Eh

Report data

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