tetraconazole_CONF72_water

Title:	tetraconazole_CONF72_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433086
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H11Cl2F4N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
tetraconazole_CONF72_water
Cl	-2.408736	-0.466550	-2.466836
Cl	-3.193859	3.583266	0.912225
F	4.304415	0.074254	-1.256731
F	3.029460	1.714944	-0.669153
F	4.610800	-0.641709	1.388073
F	3.318851	1.017831	1.976963
O	2.404313	-0.369563	-0.173708
N	-1.139826	-2.500854	0.557036
N	-1.651057	-2.097017	1.722147
N	-3.224983	-3.109208	0.486207
C	0.211351	-1.060419	-0.904231
C	0.208716	-2.163900	0.160381
C	1.625051	-0.702744	-1.331928
C	-0.630419	0.117789	-0.476841
C	-1.829122	0.446025	-1.108689
C	-0.267487	0.903360	0.617306
C	3.429637	0.470364	-0.298805
C	-2.624374	1.504856	-0.694778
C	-1.035339	1.968651	1.052011
C	-2.090185	-3.087546	-0.169796
C	-2.213006	2.261293	0.386130
C	4.179916	0.586257	1.027612
C	-2.895107	-2.488074	1.633039
H	-0.221718	-1.490782	-1.808883
H	0.699904	-3.055457	-0.229872
H	0.735535	-1.865793	1.063568
H	2.080674	-1.564330	-1.822205
H	1.593272	0.120138	-2.046698
H	0.636250	0.678087	1.163943
H	-3.548245	1.729528	-1.208739
H	-0.719228	2.556144	1.902303
H	-1.910357	-3.500554	-1.149386
H	5.026626	1.269865	0.964044
H	-3.596884	-2.321620	2.434934

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	C15	1.735888
Cl2	C21	1.728138
F3	C17	1.356378
F4	C17	1.358778
F5	C22	1.350368
F6	C22	1.352389
O7	C13	1.435177
O7	C17	1.331321
N8	N9	1.334888
N8	C20	1.332544
N8	C12	1.445489
N9	C23	1.307106
N10	C20	1.310945
N10	C23	1.345306
C11	H24	1.091401
C11	C13	1.519672
C11	C12	1.533322
C11	C14	1.509773
C12	H26	1.087269
C12	H25	1.090155
C13	H27	1.091006
C13	H28	1.090431
C14	C16	1.394991
C14	C15	1.394224
C15	C18	1.387397
C16	C19	1.383261
C16	H29	1.079954
C17	C22	1.528310
C18	C21	1.381949
C18	H30	1.080820
C19	H31	1.080773
C19	C21	1.384174
C20	H32	1.078198
C22	H33	1.090082
C23	H34	1.078533

Solvation input


CPCM Dielectric	-0.03298491Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2061.43046805	Eh
Nuclear Repulsion	2375.66829413	Eh
Electronic Energy	-4437.09876217	Eh
One Electron Energy	-7563.47259669	Eh
Two Electron Energy	3126.37383452	Eh
Potential Energy	-4117.32557094	Eh
Kinetic Energy	2055.89510289	Eh
Virial Ratio	2.00269244
Dispersion correction	-0.020054916	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.88271	7.95869	2.07597
y	-13.38500	13.15805	-0.22694
z	0.00914	-1.30471	-1.29558
μ [Debye]			6.24667

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43046805	Eh
Final Single Point Energy	-2061.45052296
CPCM Dielectric	-0.03298491	Eh
Nuclear Repulsion	2375.66829413	Eh
Dispersion correction	-0.020054916	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License