metconazole_cis_CONF27_gas

Title:	metconazole_cis_CONF27_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207785
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C17H22ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
metconazole_cis_CONF27_gas
Cl	4.806774	4.253815	1.633968
O	-1.287033	-0.843288	-1.847922
N	-1.740223	-3.359027	-0.356720
N	-2.095892	-3.535351	-1.632035
N	-3.127381	-5.033820	-0.332788
C	-1.269368	-0.909530	-0.445973
C	-2.616907	-0.390566	0.149189
C	-0.251775	0.145902	0.035482
C	-2.503405	1.115060	-0.149562
C	-1.016978	1.480190	-0.023740
C	-0.827821	-2.302243	0.021388
C	1.072647	0.160998	-0.729879
C	-2.702327	-0.611535	1.663124
C	-3.874398	-0.968973	-0.495123
C	2.026423	1.173265	-0.158615
C	-2.365439	-4.263161	0.404653
C	2.281821	2.374206	-0.810384
C	2.659627	0.948153	1.061075
C	3.132909	3.326233	-0.269277
C	3.512951	1.885037	1.618734
C	-2.930508	-4.547766	-1.570731
C	3.743362	3.075723	0.947266
H	-0.018752	-0.073487	1.083288
H	-3.140483	1.699015	0.517898
H	-2.850842	1.309324	-1.165251
H	-0.693270	2.075166	-0.879320
H	-0.810554	2.083771	0.860204
H	-0.731662	-2.335104	1.105923
H	0.152445	-2.532666	-0.402065
H	0.883506	0.375529	-1.781879
H	1.541022	-0.827742	-0.696723
H	-3.589384	-0.113520	2.057715
H	-2.799574	-1.667589	1.923816
H	-1.846928	-0.209048	2.207995
H	-4.747357	-0.412219	-0.147864
H	-3.854275	-0.881363	-1.580649
H	-4.047484	-2.014434	-0.237028
H	-1.694010	-1.648555	-2.198877
H	-2.235618	-4.325374	1.474312
H	1.810010	2.574711	-1.764631
H	2.489333	0.017157	1.589897
H	3.320350	4.253938	-0.792093
H	3.998494	1.691696	2.565343
H	-3.410074	-4.945114	-2.451226

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	1.729250
O2	C6	1.403624
O2	H38	0.968119
N3	C11	1.446456
N3	C16	1.337177
N3	N4	1.335672
N4	C21	1.313517
N5	C21	1.344437
N5	C16	1.310836
C6	C7	1.561859
C6	C8	1.543124
C6	C11	1.533962
C7	C9	1.539170
C7	C13	1.532359
C7	C14	1.526753
C8	C10	1.539275
C8	C12	1.529738
C8	H23	1.095595
C9	C10	1.535779
C9	H24	1.091959
C9	H25	1.090906
C10	H26	1.091238
C10	H27	1.090082
C11	H29	1.092396
C11	H28	1.089285
C12	C15	1.503568
C12	H31	1.094569
C12	H30	1.090184
C13	H33	1.092093
C13	H32	1.091142
C13	H34	1.091141
C14	H35	1.092072
C14	H37	1.090670
C14	H36	1.089242
C15	C18	1.392575
C15	C17	1.390068
C16	H39	1.079303
C17	C19	1.386904
C17	H40	1.083234
C18	C20	1.384521
C18	H41	1.084162
C19	C22	1.383974
C19	H42	1.081253
C20	C22	1.386251
C20	H43	1.081296
C21	H44	1.078490

Total SCF energy

	Value	Units
Total Energy	-1360.82913190	Eh
Nuclear Repulsion	1952.64528823	Eh
Electronic Energy	-3313.47442013	Eh
One Electron Energy	-5737.34556366	Eh
Two Electron Energy	2423.87114353	Eh
Potential Energy	-2716.97916165	Eh
Kinetic Energy	1356.15002975	Eh
Virial Ratio	2.00345028
Dispersion correction	-0.025237208	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.80959	27.57995	-0.22964
y	-10.39763	10.15429	-0.24334
z	-1.75723	2.28777	0.53054
μ [Debye]			1.59430

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1360.8291319	Eh
Final Single Point Energy	-1360.85436911
Nuclear Repulsion	1952.64528823	Eh
Dispersion correction	-0.025237208	Eh

Report data

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