tetraconazole_CONF186_octanol

Title:	tetraconazole_CONF186_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433269
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_CONF186_octanol
Cl	-2.124601	-0.518502	-2.617089
Cl	-2.911854	3.736037	0.508207
F	4.223475	-0.135723	-1.083737
F	2.813458	1.455744	-0.715392
F	3.113552	1.076171	2.018955
F	4.941513	1.560253	0.925702
O	2.344383	-0.594303	0.029469
N	-1.300301	-2.717699	0.749220
N	-1.909628	-3.552607	-0.093198
N	-3.344560	-2.828929	1.464504
C	0.150374	-1.337654	-0.654666
C	0.066098	-2.309740	0.526172
C	1.587443	-1.090408	-1.084497
C	-0.620824	-0.067344	-0.386050
C	-1.657596	0.375423	-1.206257
C	-0.327386	0.719693	0.728168
C	3.303014	0.306588	-0.189633
C	-2.367257	1.538961	-0.944286
C	-1.014111	1.885591	1.015532
C	-2.168169	-2.285837	1.666600
C	-2.033979	2.286492	0.169752
C	4.015297	0.599132	1.130798
C	-3.130531	-3.591770	0.375261
H	-0.292984	-1.852937	-1.508950
H	0.660334	-3.200808	0.322875
H	0.436727	-1.873939	1.452592
H	2.035749	-2.029265	-1.414883
H	1.601902	-0.396218	-1.926191
H	0.455977	0.418261	1.408748
H	-3.167855	1.850878	-1.600227
H	-0.755101	2.468110	1.888669
H	-1.899844	-1.596801	2.452073
H	4.494967	-0.290099	1.541331
H	-3.895547	-4.200786	-0.080678

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	1.734256
Cl2	C21	1.728120
F3	C17	1.357317
F4	C17	1.355230
F5	C22	1.352602
F6	C22	1.350442
O7	C13	1.435270
O7	C17	1.333636
N8	C20	1.334648
N8	N9	1.333424
N8	C12	1.443339
N9	C23	1.308278
N10	C20	1.311369
N10	C23	1.346917
C11	H24	1.091734
C11	C13	1.520215
C11	C12	1.531807
C11	C14	1.510162
C12	H26	1.088826
C12	H25	1.090160
C13	H28	1.091127
C13	H27	1.091598
C14	C15	1.394159
C14	C16	1.395355
C15	C18	1.387829
C16	C19	1.383289
C16	H29	1.080605
C17	C22	1.528551
C18	C21	1.382374
C18	H30	1.080975
C19	H31	1.081103
C19	C21	1.384267
C20	H32	1.078766
C22	H33	1.090574
C23	H34	1.078902

Solvation input


CPCM Dielectric	-0.02851093Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2061.44260703	Eh
Nuclear Repulsion	2363.20257055	Eh
Electronic Energy	-4424.64517758	Eh
One Electron Energy	-7538.05374774	Eh
Two Electron Energy	3113.40857016	Eh
Potential Energy	-4117.30032152	Eh
Kinetic Energy	2055.85771449	Eh
Virial Ratio	2.00271658
Dispersion correction	-0.019565534	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.56338	9.25020	1.68682
y	-18.14690	17.32354	-0.82336
z	4.22908	-3.82958	0.39950
μ [Debye]			4.87792

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44260703	Eh
Final Single Point Energy	-2061.46217256
CPCM Dielectric	-0.02851093	Eh
Nuclear Repulsion	2363.20257055	Eh
Dispersion correction	-0.019565534	Eh

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