tetraconazole_CONF600_water

Title:	tetraconazole_CONF600_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205877
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_CONF600_water
Cl	-1.113086	0.137760	-2.393349
Cl	-4.844139	3.066858	0.054499
F	2.965959	-0.423608	-1.114995
F	3.896897	1.279737	-0.177136
F	5.228030	-0.375574	1.563710
F	5.578242	-0.801025	-0.549685
O	2.571575	-0.028820	1.054171
N	-1.029521	-2.281225	0.857211
N	-0.778738	-3.158248	-0.117613
N	-2.967052	-3.141724	0.378545
C	0.209092	-0.207579	0.419273
C	-0.002165	-1.399469	1.357871
C	1.340511	0.696405	0.904821
C	-1.050207	0.614351	0.289785
C	-1.715711	0.816142	-0.917176
C	-1.607588	1.207571	1.422096
C	3.471532	0.016348	0.066031
C	-2.880410	1.565661	-1.002137
C	-2.764967	1.962724	1.371396
C	-2.333938	-2.272655	1.128899
C	-3.394094	2.132656	0.149654
C	4.660727	-0.867073	0.440028
C	-1.965913	-3.646590	-0.364446
H	0.479519	-0.603402	-0.559494
H	0.912751	-1.978980	1.460466
H	-0.291928	-1.077133	2.357533
H	1.456385	1.546276	0.230599
H	1.124300	1.095619	1.895117
H	-1.130948	1.075468	2.385431
H	-3.374412	1.702798	-1.953654
H	-3.165251	2.406426	2.271770
H	-2.773145	-1.642215	1.885730
H	4.369021	-1.904836	0.600398
H	-2.114753	-4.413377	-1.108017

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	1.732757
Cl2	C21	1.727547
F3	C17	1.357935
F4	C17	1.355071
F5	C22	1.351320
F6	C22	1.351195
O7	C13	1.436585
O7	C17	1.337305
N8	C12	1.443473
N8	N9	1.335044
N8	C20	1.332438
N9	C23	1.307207
N10	C23	1.345067
N10	C20	1.311162
C11	C12	1.531730
C11	C13	1.527433
C11	C14	1.509361
C11	H24	1.089858
C12	H26	1.089581
C12	H25	1.087856
C13	H27	1.091001
C13	H28	1.089406
C14	C16	1.394529
C14	C15	1.392972
C15	C18	1.387631
C16	C19	1.382878
C16	H29	1.082890
C17	C22	1.527904
C18	C21	1.382743
C18	H30	1.080846
C19	C21	1.384677
C19	H31	1.080635
C20	H32	1.078495
C22	H33	1.089845
C23	H34	1.078431

Solvation input


CPCM Dielectric	-0.03529320Eh
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	-2061.43229741	Eh
Nuclear Repulsion	2325.80047650	Eh
Electronic Energy	-4387.23277391	Eh
One Electron Energy	-7463.10629924	Eh
Two Electron Energy	3075.87352533	Eh
Potential Energy	-4117.31166843	Eh
Kinetic Energy	2055.87937102	Eh
Virial Ratio	2.00270100
Dispersion correction	-0.018916010	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.56874	12.45920	-0.10954
y	-7.50945	8.26306	0.75361
z	12.11713	-10.02816	2.08897
μ [Debye]			5.65155

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43229741	Eh
Final Single Point Energy	-2061.45121342
CPCM Dielectric	-0.0352932	Eh
Nuclear Repulsion	2325.8004765	Eh
Dispersion correction	-0.018916010	Eh

Report data

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