tetraconazole_CONF242_water

Title:	tetraconazole_CONF242_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205970
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C13H11Cl2F4N3O
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

34
tetraconazole_CONF242_water
Cl	-1.847960	-0.264466	-2.410429
Cl	-4.840789	3.031041	0.531665
F	4.187395	1.376995	0.719377
F	3.396563	-0.238055	1.916393
F	5.178320	-0.459015	-1.095433
F	4.371618	-2.077558	0.133602
O	2.662996	0.015448	-0.178913
N	-0.886260	-2.119604	0.637755
N	-0.938442	-2.975330	-0.385762
N	-2.924162	-2.874278	0.652929
C	0.276097	-0.095568	-0.125865
C	0.262442	-1.275256	0.856331
C	1.489712	0.795869	0.104765
C	-0.997879	0.703499	-0.006168
C	-2.009208	0.677947	-0.965205
C	-1.234728	1.467679	1.136356
C	3.711663	0.108583	0.639991
C	-3.190591	1.389391	-0.813239
C	-2.402356	2.186535	1.319653
C	-2.076609	-2.060268	1.233422
C	-3.373050	2.141393	0.332979
C	4.836856	-0.808412	0.164179
C	-2.172983	-3.400625	-0.331187
H	0.357165	-0.499861	-1.136227
H	1.156203	-1.885694	0.743759
H	0.226021	-0.924818	1.887789
H	1.469820	1.644914	-0.578717
H	1.509627	1.184208	1.124190
H	-0.490799	1.502905	1.922873
H	-3.954319	1.350454	-1.577898
H	-2.548630	2.766905	2.219765
H	-2.273254	-1.434533	2.089132
H	5.713210	-0.754390	0.810725
H	-2.548403	-4.131292	-1.030079

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	1.732863
Cl2	C21	1.727775
F3	C17	1.357016
F4	C17	1.359650
F5	C22	1.351036
F6	C22	1.352077
O7	C13	1.437402
O7	C17	1.333784
N8	C12	1.442295
N8	N9	1.335132
N8	C20	1.332393
N9	C23	1.306884
N10	C23	1.345286
N10	C20	1.310698
C11	C12	1.535109
C11	C13	1.523388
C11	C14	1.508592
C11	H24	1.091264
C12	H26	1.089972
C12	H25	1.088171
C13	H28	1.091069
C13	H27	1.090147
C14	C16	1.394787
C14	C15	1.393984
C15	C18	1.387412
C16	C19	1.383368
C16	H29	1.083181
C17	C22	1.527526
C18	C21	1.382973
C18	H30	1.081434
C19	C21	1.384850
C19	H31	1.080938
C20	H32	1.078171
C22	H33	1.090384
C23	H34	1.078547

Solvation input


CPCM Dielectric	-0.03492645Eh
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	-2061.43277537	Eh
Nuclear Repulsion	2334.11501211	Eh
Electronic Energy	-4395.54778747	Eh
One Electron Energy	-7479.99122370	Eh
Two Electron Energy	3084.44343623	Eh
Potential Energy	-4117.30732438	Eh
Kinetic Energy	2055.87454901	Eh
Virial Ratio	2.00270358
Dispersion correction	-0.019500464	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.97370	9.22901	1.25531
y	-3.36748	5.01357	1.64609
z	6.79130	-5.07114	1.72016
μ [Debye]			6.84135

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43277537	Eh
CPCM Dielectric	-0.03492645	Eh
Nuclear Repulsion	2334.11501211	Eh
Dispersion correction	-0.019500464	Eh

Report data

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