tetraconazole_CONF15_water

Title:	tetraconazole_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433171
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_CONF15_water
Cl	-1.080873	0.686412	-2.891183
Cl	-3.245150	3.285677	1.245763
F	4.197962	-1.147376	-0.150546
F	2.998789	-0.067045	-1.582130
F	4.120949	1.029962	1.554153
F	2.921555	2.111146	0.082616
O	2.155454	-0.480910	0.452171
N	-1.592785	-2.724673	-0.031162
N	-1.162699	-3.350698	1.068495
N	-3.288152	-2.681014	1.329940
C	0.206698	-1.202356	-0.834857
C	-0.711522	-2.401752	-1.126429
C	1.358647	-1.612776	0.075385
C	-0.604830	-0.043265	-0.314639
C	-1.250839	0.844879	-1.172002
C	-0.821955	0.136403	1.049780
C	3.245999	-0.181968	-0.251365
C	-2.059458	1.872600	-0.710850
C	-1.627442	1.146625	1.544320
C	-2.849623	-2.319632	0.148772
C	-2.237939	2.012167	0.653432
C	3.844803	1.136379	0.235350
C	-2.212737	-3.300506	1.847653
H	0.632604	-0.936342	-1.802884
H	-1.337911	-2.177703	-1.988052
H	-0.124785	-3.283934	-1.380394
H	1.012531	-2.045049	1.011669
H	1.956417	-2.378628	-0.422700
H	-0.360819	-0.531232	1.765149
H	-2.541286	2.545823	-1.405857
H	-1.772983	1.251431	2.610159
H	-3.407541	-1.787458	-0.605749
H	4.751744	1.401719	-0.308969
H	-2.203660	-3.738817	2.833251

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	1.734815
Cl2	C21	1.728340
F3	C17	1.359563
F4	C17	1.358402
F5	C22	1.351600
F6	C22	1.351253
O7	C17	1.331772
O7	C13	1.434570
N8	C12	1.442398
N8	N9	1.336461
N8	C20	1.332695
N9	C23	1.308505
N10	C23	1.344736
N10	C20	1.310749
C11	C12	1.538406
C11	H24	1.090521
C11	C13	1.524458
C11	C14	1.507546
C12	H26	1.089497
C12	H25	1.088557
C13	H27	1.087789
C13	H28	1.091763
C14	C16	1.393220
C14	C15	1.393269
C15	C18	1.386628
C16	C19	1.383448
C16	H29	1.081728
C17	C22	1.527579
C18	C21	1.382968
C18	H30	1.080936
C19	C21	1.384034
C19	H31	1.080823
C20	H32	1.078788
C22	H33	1.090518
C23	H34	1.078704

Solvation input


CPCM Dielectric	-0.03050709Eh
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	-2061.43105469	Eh
Nuclear Repulsion	2394.87197512	Eh
Electronic Energy	-4456.30302981	Eh
One Electron Energy	-7601.92170868	Eh
Two Electron Energy	3145.61867887	Eh
Potential Energy	-4117.31673986	Eh
Kinetic Energy	2055.88568516	Eh
Virial Ratio	2.00269731
Dispersion correction	-0.020158207	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.51909	11.26530	0.74621
y	-18.00546	17.32988	-0.67558
z	2.66457	-4.10283	-1.43826
μ [Debye]			4.46215

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43105469	Eh
Final Single Point Energy	-2061.4512129
CPCM Dielectric	-0.03050709	Eh
Nuclear Repulsion	2394.87197512	Eh
Dispersion correction	-0.020158207	Eh

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