tetraconazole_CONF558_water

Title:	tetraconazole_CONF558_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205886
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_CONF558_water
Cl	-1.062847	-0.251760	-2.408926
Cl	-2.811550	3.632926	0.809398
F	2.852554	0.954919	1.345679
F	4.232804	-0.536499	0.618692
F	4.720534	1.927478	-0.364895
F	2.687554	2.069448	-1.152496
O	2.173678	-0.460348	-0.245028
N	-1.883263	-2.950869	0.508657
N	-2.101566	-3.700048	-0.574656
N	-4.019900	-2.783332	0.144779
C	0.130894	-1.592274	0.155666
C	-0.546121	-2.687847	0.983564
C	1.582148	-1.464943	0.588525
C	-0.598864	-0.277438	0.276142
C	-1.172912	0.388226	-0.802306
C	-0.729009	0.322482	1.527124
C	3.194041	0.251571	0.236248
C	-1.855749	1.587694	-0.652155
C	-1.401046	1.516550	1.712553
C	-3.028433	-2.402299	0.913837
C	-1.962763	2.139867	0.610548
C	3.683392	1.207284	-0.850613
C	-3.390908	-3.570905	-0.746500
H	0.130191	-1.926420	-0.882922
H	0.022741	-3.614475	0.921502
H	-0.609848	-2.415010	2.036755
H	1.655570	-1.204278	1.646407
H	2.102366	-2.412024	0.435562
H	-0.294899	-0.158220	2.394868
H	-2.293389	2.079565	-1.509509
H	-1.482786	1.949220	2.699537
H	-3.098027	-1.754905	1.774087
H	3.995463	0.676199	-1.750689
H	-3.904279	-4.075595	-1.550041

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	1.732895
Cl2	C21	1.728932
F3	C17	1.357258
F4	C17	1.358803
F5	C22	1.352873
F6	C22	1.351352
O7	C13	1.433154
O7	C17	1.334015
N8	C12	1.443144
N8	N9	1.335100
N8	C20	1.332859
N9	C23	1.307139
N10	C23	1.345467
N10	C20	1.311352
C11	C12	1.531027
C11	C13	1.519776
C11	C14	1.508594
C11	H24	1.091017
C12	H26	1.089822
C12	H25	1.089080
C13	H27	1.091994
C13	H28	1.091323
C14	C16	1.393484
C14	C15	1.391291
C15	C18	1.388357
C16	C19	1.382684
C16	H29	1.082823
C17	C22	1.527782
C18	C21	1.382305
C18	H30	1.080982
C19	C21	1.385087
C19	H31	1.080751
C20	H32	1.078885
C22	H33	1.090677
C23	H34	1.078860

Solvation input


CPCM Dielectric	-0.03695854Eh
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	-2061.43361209	Eh
Nuclear Repulsion	2376.00963625	Eh
Electronic Energy	-4437.44324834	Eh
One Electron Energy	-7564.00590858	Eh
Two Electron Energy	3126.56266024	Eh
Potential Energy	-4117.30674606	Eh
Kinetic Energy	2055.87313397	Eh
Virial Ratio	2.00270468
Dispersion correction	-0.019288615	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.60946	12.80948	1.20002
y	-20.70919	19.55315	-1.15605
z	7.53204	-6.20699	1.32505
μ [Debye]			5.41125

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43361209	Eh
Final Single Point Energy	-2061.45290071
CPCM Dielectric	-0.03695854	Eh
Nuclear Repulsion	2376.00963625	Eh
Dispersion correction	-0.019288615	Eh

Report data

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