tetraconazole_CONF92_octanol

Title:	tetraconazole_CONF92_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433187
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_CONF92_octanol
Cl	-1.446471	-0.304226	-2.340953
Cl	-4.821196	3.055003	0.074347
F	3.307537	0.297315	-1.476961
F	4.131325	1.629704	0.009016
F	4.449097	-1.857907	-0.198659
F	5.273750	-0.512826	1.313359
O	2.695711	0.051383	0.657091
N	-0.920298	-2.126561	0.876663
N	-2.151854	-1.874705	1.323462
N	-2.154435	-3.678981	-0.001532
C	0.322467	-0.093884	0.218954
C	0.192840	-1.266177	1.200662
C	1.482074	0.818036	0.606209
C	-0.957217	0.701411	0.145267
C	-1.813703	0.666777	-0.952019
C	-1.354982	1.484564	1.227033
C	3.688612	0.359026	-0.174561
C	-3.001294	1.382994	-0.986888
C	-2.529197	2.214461	1.223474
C	-0.936871	-3.200886	0.083969
C	-3.345394	2.155866	0.106641
C	4.866606	-0.592833	0.027588
C	-2.857021	-2.829053	0.772861
H	0.547816	-0.506472	-0.765946
H	1.096756	-1.873318	1.185162
H	0.052686	-0.912323	2.222220
H	1.550707	1.647445	-0.099120
H	1.350385	1.244484	1.600856
H	-0.738674	1.525732	2.116118
H	-3.646014	1.332403	-1.853354
H	-2.801470	2.812310	2.082000
H	-0.052155	-3.593497	-0.393590
H	5.700694	-0.358537	-0.636255
H	-3.918873	-2.920537	0.942152

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	1.734025
Cl2	C21	1.728433
F3	C17	1.358408
F4	C17	1.358057
F5	C22	1.351264
F6	C22	1.351064
O7	C13	1.436405
O7	C17	1.331218
N8	N9	1.334088
N8	C20	1.335220
N8	C12	1.443715
N9	C23	1.308129
N10	C23	1.347475
N10	C20	1.310857
C11	C13	1.525206
C11	H24	1.091347
C11	C12	1.534544
C11	C14	1.508481
C12	H25	1.089002
C12	H26	1.090154
C13	H28	1.090194
C13	H27	1.090926
C14	C16	1.393472
C14	C15	1.392410
C15	C18	1.387283
C16	C19	1.382586
C16	H29	1.082591
C17	C22	1.527930
C18	C21	1.382585
C18	H30	1.081197
C19	H31	1.081029
C19	C21	1.384531
C20	H32	1.079318
C22	H33	1.091460
C23	H34	1.079147

Solvation input


CPCM Dielectric	-0.02835768Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2061.44059580	Eh
Nuclear Repulsion	2330.10238697	Eh
Electronic Energy	-4391.54298276	Eh
One Electron Energy	-7472.17999705	Eh
Two Electron Energy	3080.63701429	Eh
Potential Energy	-4117.29575752	Eh
Kinetic Energy	2055.85516172	Eh
Virial Ratio	2.00271684
Dispersion correction	-0.018910164	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.26004	9.87465	1.61461
y	-4.85075	5.93997	1.08922
z	9.36698	-8.87498	0.49201
μ [Debye]			5.10606

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.4405958	Eh
Final Single Point Energy	-2061.45950596
CPCM Dielectric	-0.02835768	Eh
Nuclear Repulsion	2330.10238697	Eh
Dispersion correction	-0.018910164	Eh

Report data

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