tetraconazole_CONF17_water

Title:	tetraconazole_CONF17_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206005
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_CONF17_water
Cl	-0.726150	0.994406	-2.827058
Cl	-3.074416	3.527579	1.246349
F	4.070990	-1.210100	0.054482
F	2.989401	-0.264860	-1.554767
F	3.977773	1.129723	1.507928
F	2.864863	2.079461	-0.114349
O	2.014743	-0.441328	0.454151
N	-1.647199	-2.828729	0.002035
N	-1.154556	-3.599723	0.976576
N	-3.269328	-3.009809	1.438151
C	0.075434	-1.196281	-0.795010
C	-0.840167	-2.387669	-1.109611
C	1.212280	-1.590294	0.140716
C	-0.707132	-0.008436	-0.295965
C	-1.110225	1.027432	-1.135944
C	-1.090200	0.085701	1.040976
C	3.153807	-0.241505	-0.205441
C	-1.833622	2.118526	-0.678159
C	-1.819836	1.155157	1.529383
C	-2.898789	-2.478327	0.298370
C	-2.179599	2.170580	0.659848
C	3.758839	1.109049	0.173833
C	-2.162272	-3.679625	1.807470
H	0.523527	-0.948921	-1.757682
H	-1.518745	-2.115135	-1.916226
H	-0.248550	-3.231982	-1.461491
H	0.856732	-1.965365	1.097906
H	1.803140	-2.387959	-0.313539
H	-0.806458	-0.690403	1.740804
H	-2.116678	2.911976	-1.355593
H	-2.095692	1.193188	2.573683
H	-3.501176	-1.855312	-0.343361
H	4.693535	1.302288	-0.353698
H	-2.099062	-4.255503	2.717250

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	1.734494
Cl2	C21	1.728041
F3	C17	1.359029
F4	C17	1.359506
F5	C22	1.352098
F6	C22	1.350534
O7	C13	1.436075
O7	C17	1.331337
N8	C12	1.442772
N8	N9	1.336734
N8	C20	1.333069
N9	C23	1.308534
N10	C23	1.345594
N10	C20	1.311058
C11	C12	1.535156
C11	C13	1.524221
C11	C14	1.507459
C11	H24	1.090281
C12	H26	1.089355
C12	H25	1.088747
C13	H28	1.091665
C13	H27	1.087798
C14	C16	1.393920
C14	C15	1.393223
C15	C18	1.386851
C16	C19	1.383707
C16	H29	1.082869
C17	C22	1.527714
C18	C21	1.382994
C18	H30	1.081018
C19	C21	1.384415
C19	H31	1.080789
C20	H32	1.078349
C22	H33	1.090544
C23	H34	1.078578

Solvation input


CPCM Dielectric	-0.03081636Eh
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	-2061.43153575	Eh
Nuclear Repulsion	2385.19309070	Eh
Electronic Energy	-4446.62462645	Eh
One Electron Energy	-7582.51150089	Eh
Two Electron Energy	3135.88687443	Eh
Potential Energy	-4117.30656530	Eh
Kinetic Energy	2055.87502955	Eh
Virial Ratio	2.00270275
Dispersion correction	-0.019739358	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.95803	12.46407	0.50604
y	-18.97833	18.38758	-0.59075
z	2.82056	-4.20600	-1.38544
μ [Debye]			4.03858

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43153575	Eh
Final Single Point Energy	-2061.45127511
CPCM Dielectric	-0.03081636	Eh
Nuclear Repulsion	2385.1930907	Eh
Dispersion correction	-0.019739358	Eh

Report data

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