tetraconazole_CONF123_water

Title:	tetraconazole_CONF123_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206023
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C13H11Cl2F4N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
tetraconazole_CONF123_water
Cl	-1.214189	0.520125	-2.889008
Cl	-3.528759	3.199057	1.115321
F	4.195718	-0.986085	0.117982
F	3.108547	0.037730	-1.437533
F	4.986218	1.569508	-0.227642
F	4.036445	1.265617	1.714420
O	2.124270	-0.272364	0.550433
N	-1.605084	-2.643143	-0.063780
N	-1.323571	-3.115214	1.153727
N	-3.480646	-2.507326	1.028142
C	0.243954	-1.124513	-0.749516
C	-0.583402	-2.389988	-1.048924
C	1.380140	-1.452707	0.209999
C	-0.654893	-0.007278	-0.281711
C	-1.377528	0.774497	-1.180747
C	-0.872569	0.237208	1.072676
C	3.267145	-0.018585	-0.088744
C	-2.259828	1.762454	-0.771263
C	-1.749894	1.210748	1.516262
C	-2.883423	-2.268597	-0.113621
C	-2.434666	1.971128	0.584651
C	3.805984	1.330607	0.385102
C	-2.477132	-3.017513	1.764509
H	0.694532	-0.845303	-1.703395
H	-1.084148	-2.284338	-2.008872
H	0.062471	-3.264289	-1.123561
H	1.022516	-1.861044	1.153543
H	2.018958	-2.214104	-0.240713
H	-0.354042	-0.345880	1.820961
H	-2.800268	2.351802	-1.498519
H	-1.891830	1.369463	2.575930
H	-3.337997	-1.852121	-0.999101
H	3.112612	2.144537	0.172714
H	-2.602473	-3.337507	2.786966

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	1.734803
Cl2	C21	1.728138
F3	C17	1.356849
F4	C17	1.359248
F5	C22	1.351104
F6	C22	1.350712
O7	C13	1.436257
O7	C17	1.333834
N8	C12	1.441676
N8	N9	1.335823
N8	C20	1.333011
N9	C23	1.308932
N10	C23	1.345202
N10	C20	1.310454
C11	C12	1.541295
C11	C13	1.522924
C11	C14	1.508304
C11	H24	1.091267
C12	H26	1.089553
C12	H25	1.087846
C13	H28	1.091309
C13	H27	1.088535
C14	C15	1.393427
C14	C16	1.393385
C15	C18	1.386430
C16	C19	1.383563
C16	H29	1.081107
C17	C22	1.528135
C18	C21	1.382974
C18	H30	1.080883
C19	C21	1.383831
C19	H31	1.080848
C20	H32	1.078965
C22	H33	1.090117
C23	H34	1.078668

Solvation input


CPCM Dielectric	-0.02958909Eh
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	-2061.43001856	Eh
Nuclear Repulsion	2373.51354048	Eh
Electronic Energy	-4434.94355904	Eh
One Electron Energy	-7558.53550236	Eh
Two Electron Energy	3123.59194332	Eh
Potential Energy	-4117.31317669	Eh
Kinetic Energy	2055.88315813	Eh
Virial Ratio	2.00269804
Dispersion correction	-0.020114671	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.62527	13.43297	-0.19230
y	-16.31651	15.94270	-0.37381
z	3.17351	-4.25017	-1.07666
μ [Debye]			2.93784

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43001856	Eh
Final Single Point Energy	-2061.45013323
CPCM Dielectric	-0.02958909	Eh
Nuclear Repulsion	2373.51354048	Eh
Dispersion correction	-0.020114671	Eh

Report data

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