tetraconazole_CONF241_water

Title:	tetraconazole_CONF241_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433150
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_CONF241_water
Cl	-1.646885	-0.551165	-2.426238
Cl	-4.817998	2.948252	0.062338
F	3.789258	0.359467	-1.620375
F	4.108245	1.616703	0.106994
F	4.738624	-1.822296	-0.189464
F	5.093437	-0.505119	1.518410
O	2.691741	-0.103607	0.266109
N	-0.953619	-2.068815	0.969393
N	-2.036852	-1.831625	1.713491
N	-2.472648	-3.403567	0.172784
C	0.316794	-0.214517	-0.018620
C	0.251064	-1.277144	1.086892
C	1.514896	0.711005	0.148536
C	-0.958621	0.591048	-0.047750
C	-1.903268	0.493345	-1.065972
C	-1.265723	1.439352	1.014774
C	3.833101	0.340543	-0.262202
C	-3.090641	1.211263	-1.045548
C	-2.437258	2.171599	1.065067
C	-1.233236	-2.993987	0.052647
C	-3.343025	2.048319	0.025135
C	5.001314	-0.545883	0.169908
C	-2.912336	-2.656635	1.201746
H	0.440337	-0.733825	-0.970593
H	1.105883	-1.947909	1.026514
H	0.252241	-0.825328	2.077645
H	1.568735	1.381943	-0.710456
H	1.433547	1.319024	1.050235
H	-0.576609	1.529000	1.844961
H	-3.804056	1.113941	-1.851836
H	-2.638161	2.819680	1.906292
H	-0.509282	-3.349462	-0.663184
H	5.945453	-0.227185	-0.272590
H	-3.914771	-2.726887	1.594144

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	1.734087
Cl2	C21	1.728239
F3	C17	1.359012
F4	C17	1.356685
F5	C22	1.351808
F6	C22	1.352260
O7	C13	1.436099
O7	C17	1.333823
N8	N9	1.335416
N8	C20	1.332123
N8	C12	1.446309
N9	C23	1.307286
N10	C20	1.310851
N10	C23	1.345361
C11	C13	1.523148
C11	H24	1.091419
C11	C12	1.534814
C11	C14	1.508797
C12	H25	1.088249
C12	H26	1.088913
C13	H28	1.090581
C13	H27	1.091295
C14	C16	1.393875
C14	C15	1.392365
C15	C18	1.387688
C16	C19	1.382465
C16	H29	1.082647
C17	C22	1.528788
C18	C21	1.382289
C18	H30	1.080987
C19	H31	1.080755
C19	C21	1.384583
C20	H32	1.078372
C22	H33	1.090308
C23	H34	1.078790

Solvation input


CPCM Dielectric	-0.03263455Eh
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	-2061.43069184	Eh
Nuclear Repulsion	2324.20156084	Eh
Electronic Energy	-4385.63225268	Eh
One Electron Energy	-7460.21667004	Eh
Two Electron Energy	3074.58441736	Eh
Potential Energy	-4117.30807668	Eh
Kinetic Energy	2055.87738484	Eh
Virial Ratio	2.00270119
Dispersion correction	-0.019015298	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.37962	10.21211	1.83249
y	-4.35671	5.53183	1.17512
z	8.19057	-7.99563	0.19494
μ [Debye]			5.55539

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43069184	Eh
Final Single Point Energy	-2061.44970713
CPCM Dielectric	-0.03263455	Eh
Nuclear Repulsion	2324.20156084	Eh
Dispersion correction	-0.019015298	Eh

Report data

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