tetraconazole_CONF35_water

Title:	tetraconazole_CONF35_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433124
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_CONF35_water
Cl	-1.606990	0.329156	-2.769833
Cl	-1.341152	4.939909	-0.082311
F	3.327647	-0.663361	-1.110933
F	1.954260	0.993383	-0.950302
F	3.891564	-0.440359	1.596257
F	2.530905	1.264689	1.711966
O	1.571991	-0.859881	0.248421
N	-1.347197	-3.129820	1.095419
N	-0.341900	-4.010971	1.104865
N	-2.300142	-5.058144	0.780002
C	-0.797190	-1.067560	-0.153484
C	-1.139392	-1.703779	1.199276
C	0.600680	-1.426730	-0.647154
C	-0.968851	0.430309	-0.128139
C	-1.315913	1.150223	-1.269792
C	-0.721970	1.168519	1.025991
C	2.493093	-0.031445	-0.241847
C	-1.436568	2.530162	-1.272317
C	-0.830993	2.548286	1.058676
C	-2.500455	-3.767274	0.895368
C	-1.191194	3.217576	-0.096766
C	3.337416	0.565555	0.883396
C	-0.964181	-5.146778	0.914827
H	-1.493596	-1.490181	-0.882833
H	-0.371619	-1.532271	1.951605
H	-2.066150	-1.276456	1.579573
H	0.751333	-2.505055	-0.651994
H	0.736778	-1.075233	-1.670033
H	-0.441273	0.664225	1.939800
H	-1.716101	3.055422	-2.174695
H	-0.633894	3.087404	1.974419
H	-3.449522	-3.256603	0.850516
H	4.122167	1.218476	0.499755
H	-0.429211	-6.082502	0.873867

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	1.734647
Cl2	C21	1.728909
F3	C17	1.360555
F4	C17	1.357395
F5	C22	1.351708
F6	C22	1.351213
O7	C13	1.437643
O7	C17	1.332328
N8	C12	1.444840
N8	C20	1.332806
N8	N9	1.336839
N9	C23	1.308971
N10	C23	1.345669
N10	C20	1.311404
C11	C14	1.507886
C11	H24	1.093407
C11	C12	1.533570
C11	C13	1.525370
C12	H26	1.089087
C12	H25	1.088526
C13	H27	1.088809
C13	H28	1.090117
C14	C16	1.392092
C14	C15	1.393592
C15	C18	1.385206
C16	H29	1.080810
C16	C19	1.384453
C17	C22	1.528222
C18	H30	1.080890
C18	C21	1.383715
C19	C21	1.383018
C19	H31	1.080778
C20	H32	1.078668
C22	H33	1.090560
C23	H34	1.078633

Solvation input


CPCM Dielectric	-0.03170264Eh
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	-2061.43119677	Eh
Nuclear Repulsion	2382.73804550	Eh
Electronic Energy	-4444.16924226	Eh
One Electron Energy	-7577.36604117	Eh
Two Electron Energy	3133.19679891	Eh
Potential Energy	-4117.29787977	Eh
Kinetic Energy	2055.86668300	Eh
Virial Ratio	2.00270665
Dispersion correction	-0.019314884	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.74747	11.28495	-0.46252
y	-16.80805	17.84386	1.03581
z	6.73193	-6.57386	0.15807
μ [Debye]			2.91124

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43119677	Eh
Final Single Point Energy	-2061.45051165
CPCM Dielectric	-0.03170264	Eh
Nuclear Repulsion	2382.7380455	Eh
Dispersion correction	-0.019314884	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License