tetraconazole_CONF486_water

Title:	tetraconazole_CONF486_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433109
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_CONF486_water
Cl	-0.622709	0.639792	-2.499528
Cl	-4.890531	2.895688	-0.210747
F	2.942956	-0.084143	-1.371834
F	3.963662	1.501392	-0.323352
F	4.222793	-1.960081	0.170964
F	5.262097	-0.365186	1.243444
O	2.621454	0.145746	0.830566
N	-0.923480	-2.220960	1.101395
N	-0.987516	-2.936051	-0.022744
N	-2.850253	-3.220714	1.196378
C	0.254136	-0.203396	0.335291
C	0.179523	-1.329152	1.368159
C	1.348648	0.797421	0.696946
C	-1.039619	0.557439	0.187759
C	-1.515320	0.977772	-1.053068
C	-1.792262	0.916093	1.303742
C	3.495649	0.235531	-0.174599
C	-2.695623	1.691928	-1.191491
C	-2.972344	1.631914	1.201596
C	-2.039953	-2.390039	1.807104
C	-3.416738	2.008076	-0.054066
C	4.683247	-0.693297	0.067404
C	-2.154659	-3.516910	0.084490
H	0.500238	-0.660929	-0.623267
H	1.103945	-1.904523	1.355961
H	0.055438	-0.950067	2.381848
H	1.384528	1.603337	-0.038515
H	1.145938	1.252036	1.666984
H	-1.452918	0.639950	2.293809
H	-3.041118	1.996102	-2.169506
H	-3.532361	1.888995	2.089294
H	-2.212319	-1.911124	2.757920
H	5.419669	-0.633720	-0.734752
H	-2.519546	-4.190051	-0.675279

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	1.732983
Cl2	C21	1.727562
F3	C17	1.356847
F4	C17	1.357780
F5	C22	1.351845
F6	C22	1.351220
O7	C13	1.436165
O7	C17	1.335154
N8	C20	1.331587
N8	N9	1.333846
N8	C12	1.443295
N9	C23	1.308098
N10	C20	1.311333
N10	C23	1.344574
C11	C13	1.526560
C11	H24	1.090292
C11	C12	1.529611
C11	C14	1.508124
C12	H25	1.088925
C12	H26	1.089343
C13	H27	1.091646
C13	H28	1.090293
C14	C16	1.393026
C14	C15	1.393780
C15	C18	1.386468
C16	H29	1.082424
C16	C19	1.383990
C17	C22	1.526983
C18	C21	1.383363
C18	H30	1.080926
C19	C21	1.384078
C19	H31	1.080610
C20	H32	1.078481
C22	H33	1.090560
C23	H34	1.078661

Solvation input


CPCM Dielectric	-0.03476335Eh
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	-2061.43239136	Eh
Nuclear Repulsion	2337.75401264	Eh
Electronic Energy	-4399.18640400	Eh
One Electron Energy	-7487.49453981	Eh
Two Electron Energy	3088.30813581	Eh
Potential Energy	-4117.31732734	Eh
Kinetic Energy	2055.88493599	Eh
Virial Ratio	2.00269833
Dispersion correction	-0.018835795	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.68561	11.48269	0.79708
y	-6.62347	7.90827	1.28480
z	11.63817	-10.40022	1.23795
μ [Debye]			4.96697

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43239136	Eh
Final Single Point Energy	-2061.45122715
CPCM Dielectric	-0.03476335	Eh
Nuclear Repulsion	2337.75401264	Eh
Dispersion correction	-0.018835795	Eh

Report data

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