tetraconazole_CONF76_water

Title:	tetraconazole_CONF76_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205852
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_CONF76_water
Cl	-0.850967	0.629937	-2.955776
Cl	-3.415171	3.560821	0.701814
F	3.662080	-0.823215	-0.623186
F	2.396432	0.876050	-1.030719
F	4.810437	1.572392	-0.075914
F	4.520513	0.341704	1.704096
O	2.020887	-0.334172	0.816871
N	-1.555864	-2.746658	0.118943
N	-1.129042	-3.573091	1.079379
N	-3.224033	-2.892075	1.505512
C	0.170646	-1.102140	-0.636540
C	-0.699560	-2.325387	-0.963248
C	1.205473	-1.448205	0.427349
C	-0.686704	0.089156	-0.295669
C	-1.212869	0.919035	-1.284794
C	-1.053335	0.373588	1.017910
C	2.945520	0.152256	-0.018632
C	-2.049451	1.985795	-0.996407
C	-1.887820	1.430078	1.341464
C	-2.796529	-2.343580	0.394086
C	-2.377377	2.231392	0.325134
C	3.878421	1.073856	0.766643
C	-2.162216	-3.628677	1.879662
H	0.701865	-0.908398	-1.569716
H	-1.333484	-2.098774	-1.818896
H	-0.072181	-3.168864	-1.247593
H	0.748164	-1.771838	1.359040
H	1.825092	-2.275782	0.077598
H	-0.684546	-0.238756	1.829920
H	-2.436052	2.610146	-1.789681
H	-2.147488	1.618862	2.373463
H	-3.352974	-1.676290	-0.245212
H	3.341243	1.892769	1.244910
H	-2.151861	-4.237912	2.769667

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	1.733993
Cl2	C21	1.728087
F3	C17	1.352955
F4	C17	1.360035
F5	C22	1.351701
F6	C22	1.351720
O7	C13	1.434467
O7	C17	1.337768
N8	C12	1.442866
N8	N9	1.337014
N8	C20	1.333201
N9	C23	1.308049
N10	C23	1.345372
N10	C20	1.311058
C11	C12	1.536336
C11	C13	1.523971
C11	C14	1.506794
C11	H24	1.091122
C12	H26	1.088995
C12	H25	1.088736
C13	H28	1.091392
C13	H27	1.087161
C14	C15	1.394244
C14	C16	1.393129
C15	C18	1.386006
C16	C19	1.384638
C16	H29	1.081818
C17	C22	1.528498
C18	C21	1.383591
C18	H30	1.080999
C19	C21	1.383726
C19	H31	1.080782
C20	H32	1.078707
C22	H33	1.089917
C23	H34	1.078603

Solvation input


CPCM Dielectric	-0.02995501Eh
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	-2061.43104085	Eh
Nuclear Repulsion	2373.52749099	Eh
Electronic Energy	-4434.95853184	Eh
One Electron Energy	-7558.47700870	Eh
Two Electron Energy	3123.51847686	Eh
Potential Energy	-4117.30472248	Eh
Kinetic Energy	2055.87368163	Eh
Virial Ratio	2.00270316
Dispersion correction	-0.019840218	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.79954	13.43521	-0.36433
y	-17.23116	17.15010	-0.08106
z	5.90647	-6.39753	-0.49106
μ [Debye]			1.56779

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43104085	Eh
Final Single Point Energy	-2061.45088107
CPCM Dielectric	-0.02995501	Eh
Nuclear Repulsion	2373.52749099	Eh
Dispersion correction	-0.019840218	Eh

Report data

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