tetraconazole_CONF178_water

Title:	tetraconazole_CONF178_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433167
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_CONF178_water
Cl	-0.895895	0.653642	-2.911215
Cl	-3.177778	3.499153	0.992908
F	3.646893	-0.760569	-0.987627
F	2.256721	0.885340	-1.122745
F	4.670691	0.295625	1.347106
F	3.251184	1.949458	1.202413
O	2.150940	-0.478697	0.651301
N	-1.568986	-2.729677	0.141068
N	-1.131977	-3.458738	1.172703
N	-3.203810	-2.696536	1.574525
C	0.205041	-1.193070	-0.713403
C	-0.720403	-2.393111	-0.975614
C	1.317041	-1.576925	0.257275
C	-0.597222	0.007998	-0.286742
C	-1.156048	0.886437	-1.212762
C	-0.882716	0.249165	1.055305
C	2.948608	0.123009	-0.233773
C	-1.947456	1.961074	-0.837687
C	-1.671138	1.310478	1.464906
C	-2.793324	-2.272790	0.404320
C	-2.194646	2.162747	0.508412
C	3.941579	1.036725	0.483684
C	-2.145577	-3.410410	1.998171
H	0.661122	-0.998879	-1.685106
H	-1.366452	-2.167965	-1.822732
H	-0.136728	-3.272177	-1.245899
H	0.927011	-1.955028	1.198889
H	1.916938	-2.376879	-0.180674
H	-0.487880	-0.405985	1.820876
H	-2.361493	2.624632	-1.583907
H	-1.869101	1.464873	2.516116
H	-3.352195	-1.659321	-0.285054
H	4.606922	1.546246	-0.214336
H	-2.121417	-3.919440	2.948701

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	1.733960
Cl2	C21	1.728371
F3	C17	1.355215
F4	C17	1.360194
F5	C22	1.351418
F6	C22	1.351406
O7	C13	1.434137
O7	C17	1.334796
N8	C12	1.442341
N8	N9	1.336704
N8	C20	1.333061
N9	C23	1.308097
N10	C23	1.344972
N10	C20	1.310511
C11	C12	1.537953
C11	H24	1.090838
C11	C13	1.525157
C11	C14	1.506064
C12	H26	1.089260
C12	H25	1.088889
C13	H28	1.091605
C13	H27	1.087070
C14	C16	1.393111
C14	C15	1.393361
C15	C18	1.386309
C16	C19	1.384113
C16	H29	1.082227
C17	C22	1.528271
C18	C21	1.383386
C18	H30	1.081009
C19	C21	1.383945
C19	H31	1.080773
C20	H32	1.078850
C22	H33	1.090653
C23	H34	1.078519

Solvation input


CPCM Dielectric	-0.03030193Eh
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	-2061.43034179	Eh
Nuclear Repulsion	2403.57285850	Eh
Electronic Energy	-4465.00320028	Eh
One Electron Energy	-7619.19742274	Eh
Two Electron Energy	3154.19422246	Eh
Potential Energy	-4117.31431286	Eh
Kinetic Energy	2055.88397108	Eh
Virial Ratio	2.00269780
Dispersion correction	-0.020384876	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.68225	11.26615	0.58390
y	-18.38151	17.87474	-0.50678
z	3.40300	-4.86653	-1.46353
μ [Debye]			4.20718

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43034179	Eh
Final Single Point Energy	-2061.45072666
CPCM Dielectric	-0.03030193	Eh
Nuclear Repulsion	2403.5728585	Eh
Dispersion correction	-0.020384876	Eh

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