tetraconazole_CONF186_water

Title:	tetraconazole_CONF186_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433163
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_water
Cl	-2.358171	-0.757020	-2.351507
Cl	-3.001516	3.660450	0.568788
F	4.273765	-0.159826	-1.061767
F	2.863266	1.431641	-0.689309
F	3.166087	1.059362	2.038403
F	4.993652	1.537295	0.943320
O	2.394404	-0.621389	0.054351
N	-1.299227	-2.707486	0.725431
N	-1.869528	-3.616220	-0.071451
N	-3.409028	-2.652219	1.247640
C	0.180843	-1.328026	-0.643832
C	0.073587	-2.299573	0.537302
C	1.622205	-1.091710	-1.062763
C	-0.608435	-0.068685	-0.374093
C	-1.761408	0.264826	-1.084157
C	-0.245471	0.792819	0.662342
C	3.355401	0.280092	-0.165005
C	-2.501407	1.406447	-0.809724
C	-0.963581	1.936033	0.964335
C	-2.229858	-2.132978	1.488351
C	-2.087788	2.236624	0.214845
C	4.068473	0.575782	1.153900
C	-3.125624	-3.548569	0.284038
H	-0.248813	-1.839952	-1.506768
H	0.675085	-3.189518	0.357177
H	0.417199	-1.853479	1.469624
H	2.053545	-2.034837	-1.402710
H	1.647829	-0.389098	-1.897104
H	0.613817	0.564147	1.274977
H	-3.388555	1.634876	-1.383592
H	-0.650533	2.576906	1.776568
H	-2.003531	-1.365069	2.211683
H	4.547340	-0.312090	1.567041
H	-3.871860	-4.183569	-0.167628

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	1.733918
Cl2	C21	1.728426
F3	C17	1.356872
F4	C17	1.357629
F5	C22	1.352958
F6	C22	1.350854
O7	C13	1.437163
O7	C17	1.335777
N8	C20	1.333484
N8	N9	1.336436
N8	C12	1.444439
N9	C23	1.307183
N10	C20	1.310723
N10	C23	1.346213
C11	C13	1.519498
C11	C12	1.533129
C11	H24	1.091481
C11	C14	1.510516
C12	H26	1.089171
C12	H25	1.089150
C13	H28	1.091075
C13	H27	1.091378
C14	C16	1.395754
C14	C15	1.394549
C15	C18	1.387880
C16	H29	1.079809
C16	C19	1.383409
C17	C22	1.528206
C18	C21	1.382033
C18	H30	1.080988
C19	C21	1.384172
C19	H31	1.080944
C20	H32	1.078943
C22	H33	1.090099
C23	H34	1.078933

Solvation input


CPCM Dielectric	-0.03222314Eh
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	-2061.43217437	Eh
Nuclear Repulsion	2371.32475654	Eh
Electronic Energy	-4432.75693091	Eh
One Electron Energy	-7554.24172961	Eh
Two Electron Energy	3121.48479869	Eh
Potential Energy	-4117.29790233	Eh
Kinetic Energy	2055.86572796	Eh
Virial Ratio	2.00270759
Dispersion correction	-0.020153581	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.13119	8.94052	1.80933
y	-17.23091	16.46960	-0.76132
z	3.37837	-2.99783	0.38054
μ [Debye]			5.08239

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43217437	Eh
Final Single Point Energy	-2061.45232795
CPCM Dielectric	-0.03222314	Eh
Nuclear Repulsion	2371.32475654	Eh
Dispersion correction	-0.020153581	Eh

Report data

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