tetraconazole_CONF110_water

Title:	tetraconazole_CONF110_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433180
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_CONF110_water
Cl	-1.141120	1.176913	-2.802608
Cl	-4.329035	4.605380	-0.234114
F	3.391942	0.474997	0.573775
F	2.694834	-0.883459	2.098473
F	4.899065	-1.739915	0.753197
F	3.801485	-1.675742	-1.133798
O	1.595807	-0.783538	0.155234
N	-0.533051	-2.541163	0.786983
N	-0.283894	-3.254595	-0.311664
N	0.914013	-4.031909	1.419154
C	-0.723413	-0.230389	-0.076499
C	-1.353567	-1.354692	0.751273
C	0.630966	0.240193	0.442927
C	-1.641374	0.967010	-0.134543
C	-1.885741	1.665546	-1.316429
C	-2.245027	1.458544	1.021018
C	2.786872	-0.724525	0.751788
C	-2.710177	2.779173	-1.361822
C	-3.069314	2.570699	1.010900
C	0.195620	-3.002827	1.801282
C	-3.298960	3.219160	-0.189719
C	3.670533	-1.843580	0.200413
C	0.584923	-4.133266	0.117184
H	-0.580404	-0.611411	-1.089199
H	-1.511270	-1.057971	1.786772
H	-2.325886	-1.613251	0.333908
H	0.920203	1.160369	-0.068187
H	0.579162	0.446487	1.515618
H	-2.072171	0.969729	1.970567
H	-2.884572	3.293600	-2.296269
H	-3.520902	2.920137	1.928381
H	0.154667	-2.580590	2.792901
H	3.260889	-2.833137	0.406847
H	0.992288	-4.889448	-0.535467

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	1.732614
Cl2	C21	1.727609
F3	C17	1.355231
F4	C17	1.359151
F5	C22	1.351150
F6	C22	1.351087
O7	C13	1.435866
O7	C17	1.333415
N8	N9	1.333450
N8	C12	1.442995
N8	C20	1.331502
N9	C23	1.307982
N10	C20	1.311915
N10	C23	1.346737
C11	C12	1.531783
C11	H24	1.091417
C11	C14	1.509896
C11	C13	1.524990
C12	H25	1.088656
C12	H26	1.089243
C13	H27	1.091613
C13	H28	1.093575
C14	C16	1.393314
C14	C15	1.394461
C15	C18	1.386333
C16	C19	1.384356
C16	H29	1.081879
C17	C22	1.528776
C18	C21	1.383503
C18	H30	1.080851
C19	C21	1.383736
C19	H31	1.080653
C20	H32	1.078550
C22	H33	1.090709
C23	H34	1.078754

Solvation input


CPCM Dielectric	-0.03192470Eh
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	-2061.43081993	Eh
Nuclear Repulsion	2334.99461345	Eh
Electronic Energy	-4396.42543337	Eh
One Electron Energy	-7481.55397959	Eh
Two Electron Energy	3085.12854622	Eh
Potential Energy	-4117.30607580	Eh
Kinetic Energy	2055.87525587	Eh
Virial Ratio	2.00270229
Dispersion correction	-0.019189829	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.86985	10.80748	-2.06237
y	-8.74717	9.61532	0.86815
z	8.20965	-6.81863	1.39102
μ [Debye]			6.69704

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43081993	Eh
Final Single Point Energy	-2061.45000976
CPCM Dielectric	-0.0319247	Eh
Nuclear Repulsion	2334.99461345	Eh
Dispersion correction	-0.019189829	Eh

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