metconazole_cis_CONF28_water

Title:	metconazole_cis_CONF28_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465558
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C17H23ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
metconazole_cis_CONF28_water
Cl	-4.446131	4.679780	-1.673804
O	1.089459	-1.103799	1.854645
N	1.590105	-3.416202	0.293998
N	1.815111	-3.760415	1.564909
N	2.996408	-5.093904	0.314541
C	1.167482	-0.965141	0.445874
C	2.570455	-0.457641	-0.006478
C	0.218430	0.145725	-0.054531
C	2.475718	1.043065	0.342309
C	0.998432	1.445878	0.202417
C	0.723374	-2.313798	-0.106342
C	-1.180094	0.138100	0.564083
C	2.767968	-0.619508	-1.516426
C	3.761499	-1.096557	0.704629
C	-2.021046	1.258620	0.018663
C	2.318324	-4.240690	-0.439251
C	-2.492239	1.224408	-1.292516
C	-2.322802	2.374022	0.793650
C	-3.235577	2.268392	-1.820182
C	-3.067677	3.429872	0.285717
C	2.672907	-4.762615	1.553313
C	-3.516660	3.366951	-1.022089
H	0.100560	0.010985	-1.133837
H	3.135866	1.627137	-0.300193
H	2.822128	1.214832	1.365390
H	0.644444	1.927616	1.116389
H	0.838974	2.160310	-0.604505
H	0.718844	-2.319904	-1.192978
H	-0.285941	-2.554940	0.229285
H	-1.110592	0.237560	1.648306
H	-1.676606	-0.814614	0.360000
H	1.974109	-0.161560	-2.107359
H	3.702237	-0.137536	-1.808278
H	2.844292	-1.665994	-1.816528
H	4.664071	-0.533399	0.458424
H	3.668185	-1.081185	1.790639
H	3.947693	-2.124525	0.390149
H	1.539311	-0.370818	2.291023
H	2.320670	-4.197646	-1.516567
H	-2.277239	0.367368	-1.919752
H	-1.973036	2.425371	1.817449
H	-3.591096	2.222586	-2.840624
H	-3.290958	4.286051	0.907824
H	3.030288	-5.223691	2.459492
H	1.424379	-3.219672	2.332384

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C22	1.735560
O2	H38	0.964393
O2	C6	1.417727
N3	C16	1.322020
N3	N4	1.335786
N3	C11	1.458352
N4	C21	1.319225
N4	H45	1.016903
N5	C16	1.325132
N5	C21	1.322483
C6	C7	1.559010
C6	C8	1.544386
C6	C11	1.523499
C7	C9	1.543615
C7	C13	1.531390
C7	C14	1.527243
C8	C10	1.537798
C8	C12	1.529252
C8	H23	1.094052
C9	H25	1.093709
C9	H24	1.090754
C9	C10	1.537596
C10	H27	1.089478
C10	H26	1.092119
C11	H28	1.086663
C11	H29	1.090647
C12	H30	1.090991
C12	C15	1.503412
C12	H31	1.093544
C13	H33	1.091024
C13	H32	1.090473
C13	H34	1.091338
C14	H36	1.090120
C14	H37	1.091001
C14	H35	1.091971
C15	C17	1.393694
C15	C18	1.391324
C16	H39	1.078178
C17	H40	1.083590
C17	C19	1.385960
C18	C20	1.388400
C18	H41	1.083115
C19	C22	1.386648
C19	H42	1.081570
C20	H43	1.081626
C20	C22	1.384161
C21	H44	1.077716

Solvation input


CPCM Dielectric	-0.12030887Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1361.29176964	Eh
Nuclear Repulsion	1974.76389143	Eh
Electronic Energy	-3336.05566107	Eh
One Electron Energy	-5759.29052978	Eh
Two Electron Energy	2423.23486872	Eh
Potential Energy	-2717.74101499	Eh
Kinetic Energy	1356.44924535	Eh
Virial Ratio	2.00357000

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	28.07879	-24.41764	3.66115
y	-13.50290	7.93496	-5.56794
z	4.94358	-3.02265	1.92093
μ [Debye]			17.62769

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1361.29176964	Eh
Dispersion correction	-0.02612821	Eh
Final Single Point Energy	-1361.31789785	Eh
CPCM Dielectric	-0.12030887	Eh
Nuclear Repulsion	1974.76389143	Eh

Report data

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