metconazole_cis_CONF26_gas

Title:	metconazole_cis_CONF26_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207786
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_CONF26_gas
Cl	4.796150	4.310013	1.518758
O	-1.284834	-0.889936	-1.849128
N	-1.730250	-3.361707	-0.281496
N	-2.081572	-3.580903	-1.551346
N	-3.116878	-5.035472	-0.205938
C	-1.271212	-0.914450	-0.445931
C	-2.624063	-0.386956	0.129668
C	-0.261913	0.161199	0.008607
C	-2.518965	1.109950	-0.211587
C	-1.036139	1.488406	-0.085132
C	-0.822458	-2.290157	0.063789
C	1.062905	0.165739	-0.756182
C	-2.714254	-0.566292	1.648755
C	-3.876071	-0.990095	-0.502855
C	2.013679	1.192512	-0.205657
C	-2.358386	-4.239506	0.507925
C	2.650750	0.991922	1.016203
C	2.265525	2.381228	-0.880783
C	3.504603	1.940297	1.553161
C	3.117097	3.344448	-0.360617
C	-2.917470	-4.590091	-1.458586
C	3.731772	3.118075	0.858372
H	-0.028379	-0.029585	1.061900
H	-3.165290	1.709134	0.432988
H	-2.859041	1.271797	-1.235378
H	-0.711647	2.067015	-0.951373
H	-0.839380	2.112481	0.786442
H	-0.725859	-2.289072	1.148684
H	0.158719	-2.528641	-0.352997
H	0.873953	0.357781	-1.812427
H	1.534946	-0.820176	-0.702560
H	-2.806740	-1.615480	1.936992
H	-1.863532	-0.144634	2.186367
H	-3.606118	-0.063490	2.026060
H	-4.048760	-2.026541	-0.210852
H	-4.752324	-0.424457	-0.179069
H	-3.850179	-0.938663	-1.590386
H	-1.685896	-1.707720	-2.177203
H	-2.232538	-4.265805	1.579540
H	2.483552	0.071001	1.563171
H	1.791457	2.563007	-1.837531
H	3.993192	1.765688	2.501710
H	3.301602	4.262165	-0.901688
H	-3.392614	-5.017550	-2.327296

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	1.729083
O2	C6	1.403477
O2	H38	0.968119
N3	C11	1.446211
N3	C16	1.337263
N3	N4	1.335662
N4	C21	1.313693
N5	C21	1.344342
N5	C16	1.310905
C6	C7	1.561976
C6	C8	1.543473
C6	C11	1.534198
C7	C9	1.538905
C7	C13	1.532293
C7	C14	1.526888
C8	C10	1.539380
C8	C12	1.529727
C8	H23	1.095611
C9	C10	1.535576
C9	H24	1.091895
C9	H25	1.090869
C10	H26	1.091081
C10	H27	1.089874
C11	H29	1.092380
C11	H28	1.089188
C12	C15	1.503766
C12	H31	1.094407
C12	H30	1.090063
C13	H32	1.091984
C13	H34	1.091142
C13	H33	1.091123
C14	H36	1.092064
C14	H35	1.090554
C14	H37	1.089054
C15	C17	1.392493
C15	C18	1.390060
C16	H39	1.079300
C17	C19	1.384487
C17	H40	1.084078
C18	C20	1.386918
C18	H41	1.083121
C19	C22	1.386181
C19	H42	1.081181
C20	C22	1.383837
C20	H43	1.081205
C21	H44	1.078490

Total SCF energy

	Value	Units
Total Energy	-1360.82915354	Eh
Nuclear Repulsion	1952.58662479	Eh
Electronic Energy	-3313.41577833	Eh
One Electron Energy	-5737.22442808	Eh
Two Electron Energy	2423.80864975	Eh
Potential Energy	-2716.98110469	Eh
Kinetic Energy	1356.15195115	Eh
Virial Ratio	2.00344888
Dispersion correction	-0.025243065	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.84954	27.61812	-0.23142
y	-10.48272	10.26044	-0.22228
z	-1.62644	2.15834	0.53189
μ [Debye]			1.57894

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1360.82915354	Eh
Final Single Point Energy	-1360.85439661
Nuclear Repulsion	1952.58662479	Eh
Dispersion correction	-0.025243065	Eh

Report data

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