tetraconazole_CONF134_octanol

Title:	tetraconazole_CONF134_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206204
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_CONF134_octanol
Cl	-1.267345	0.578351	-2.778549
Cl	-4.727093	3.108109	0.409214
F	4.038682	1.441924	0.163073
F	3.559023	0.014312	1.711096
F	5.022676	-0.598114	-1.416059
F	4.537177	-2.030812	0.161475
O	2.581001	-0.187289	-0.284531
N	-0.948872	-2.280283	0.787908
N	-1.804954	-2.262905	1.810277
N	-2.592071	-3.547387	0.155909
C	0.191941	-0.331595	-0.201175
C	0.261454	-1.489149	0.800437
C	1.395480	0.592100	-0.064567
C	-1.057569	0.504850	-0.064518
C	-1.772632	0.969268	-1.166689
C	-1.520739	0.888767	1.192195
C	3.695479	0.145157	0.365186
C	-2.901296	1.764874	-1.036698
C	-2.640393	1.684196	1.356806
C	-1.430928	-3.046504	-0.192655
C	-3.324685	2.114259	0.232742
C	4.856897	-0.740429	-0.082907
C	-2.771480	-3.038444	1.389542
H	0.219958	-0.766014	-1.202955
H	1.103192	-2.135179	0.555954
H	0.405600	-1.146117	1.823473
H	1.347485	1.381919	-0.816612
H	1.400667	1.063188	0.921692
H	-0.997179	0.562439	2.080775
H	-3.435366	2.105612	-1.912661
H	-2.969940	1.959576	2.348802
H	-0.909145	-3.215626	-1.121919
H	5.786162	-0.489472	0.431218
H	-3.639480	-3.244919	1.996239

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	1.733847
Cl2	C21	1.727897
F3	C17	1.356555
F4	C17	1.359123
F5	C22	1.350937
F6	C22	1.351677
O7	C13	1.435720
O7	C17	1.332184
N8	C12	1.446008
N8	C20	1.334532
N8	N9	1.333573
N9	C23	1.308683
N10	C23	1.346500
N10	C20	1.311729
C11	C12	1.532315
C11	C13	1.523279
C11	C14	1.509831
C11	H24	1.092277
C12	H25	1.088875
C12	H26	1.088601
C13	H28	1.093004
C13	H27	1.091645
C14	C15	1.393478
C14	C16	1.393286
C15	C18	1.387000
C16	C19	1.383268
C16	H29	1.081748
C17	C22	1.527724
C18	C21	1.383042
C18	H30	1.081039
C19	C21	1.384460
C19	H31	1.080968
C20	H32	1.079070
C22	H33	1.091255
C23	H34	1.078952

Solvation input


CPCM Dielectric	-0.02709019Eh
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	-2061.44119347	Eh
Nuclear Repulsion	2310.20651439	Eh
Electronic Energy	-4371.64770786	Eh
One Electron Energy	-7431.95677931	Eh
Two Electron Energy	3060.30907144	Eh
Potential Energy	-4117.29326861	Eh
Kinetic Energy	2055.85207514	Eh
Virial Ratio	2.00271864
Dispersion correction	-0.018455498	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.36079	10.85824	1.49744
y	-7.46674	8.35797	0.89123
z	7.43422	-6.95013	0.48409
μ [Debye]			4.59706

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44119347	Eh
Final Single Point Energy	-2061.45964897
CPCM Dielectric	-0.02709019	Eh
Nuclear Repulsion	2310.20651439	Eh
Dispersion correction	-0.018455498	Eh

Report data

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