tetraconazole_CONF309_water

Title:	tetraconazole_CONF309_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433131
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_CONF309_water
Cl	-2.624311	0.414211	-2.733207
Cl	-2.565341	5.036467	-0.066491
F	2.837644	-2.084824	0.481621
F	3.508096	-0.601434	-0.935003
F	2.755620	-0.124701	2.459047
F	3.565658	1.302059	1.016724
O	1.540723	-0.310714	0.079611
N	-0.655357	-2.820563	0.730886
N	-1.116241	-3.656706	-0.203020
N	0.384675	-4.690872	1.106436
C	-0.744914	-0.701840	-0.527508
C	-1.063653	-1.436595	0.778663
C	0.706934	-0.839414	-0.959152
C	-1.193574	0.737139	-0.434020
C	-2.045381	1.319685	-1.372087
C	-0.771318	1.551830	0.617299
C	2.790026	-0.753903	0.205029
C	-2.473154	2.635604	-1.272704
C	-1.175868	2.869215	0.741950
C	0.240641	-3.446317	1.492591
C	-2.031846	3.399181	-0.207979
C	3.498686	-0.009594	1.335320
C	-0.464530	-4.758793	0.065560
H	-1.313048	-1.195850	-1.317054
H	-0.565406	-0.990488	1.637145
H	-2.135407	-1.386565	0.968449
H	0.935754	-1.888360	-1.157228
H	0.874922	-0.282349	-1.882254
H	-0.105720	1.157811	1.372663
H	-3.139724	3.052244	-2.014619
H	-0.826115	3.467510	1.571313
H	0.740939	-2.969931	2.320660
H	4.502288	-0.395625	1.516950
H	-0.613893	-5.655709	-0.514768

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	1.734270
Cl2	C21	1.727814
F3	C17	1.360192
F4	C17	1.355929
F5	C22	1.352094
F6	C22	1.351452
O7	C17	1.331504
O7	C13	1.433093
N8	N9	1.335563
N8	C12	1.443730
N8	C20	1.332132
N9	C23	1.308227
N10	C20	1.311022
N10	C23	1.345060
C11	C14	1.510197
C11	H24	1.090965
C11	C12	1.532169
C11	C13	1.520890
C12	H25	1.088234
C12	H26	1.089577
C13	H27	1.091733
C13	H28	1.091173
C14	C15	1.394598
C14	C16	1.395454
C15	C18	1.387267
C16	C19	1.383728
C16	H29	1.081132
C17	C22	1.527662
C18	H30	1.080899
C18	C21	1.382549
C19	H31	1.080799
C19	C21	1.384170
C20	H32	1.078397
C22	H33	1.090517
C23	H34	1.078679

Solvation input


CPCM Dielectric	-0.02822753Eh
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	-2061.43198365	Eh
Nuclear Repulsion	2351.13490783	Eh
Electronic Energy	-4412.56689148	Eh
One Electron Energy	-7513.84239065	Eh
Two Electron Energy	3101.27549916	Eh
Potential Energy	-4117.30894264	Eh
Kinetic Energy	2055.87695898	Eh
Virial Ratio	2.00270202
Dispersion correction	-0.019022476	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.33594	6.62091	0.28497
y	-12.66326	13.40093	0.73767
z	3.41631	-2.82275	0.59355
μ [Debye]			2.51326

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43198365	Eh
Final Single Point Energy	-2061.45100613
CPCM Dielectric	-0.02822753	Eh
Nuclear Repulsion	2351.13490783	Eh
Dispersion correction	-0.019022476	Eh

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