tetraconazole_CONF33_water

Title:	tetraconazole_CONF33_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205938
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_CONF33_water
Cl	-1.043157	0.914995	-2.916174
Cl	-5.074563	2.605417	0.153175
F	3.213242	0.066428	-1.279194
F	3.682531	1.375024	0.372138
F	4.555696	-1.995365	-0.037141
F	5.051381	-0.656679	1.617214
O	2.464586	-0.460988	0.767033
N	-0.780771	-2.238871	0.386215
N	-0.378364	-2.514624	1.631469
N	-2.575564	-2.917636	1.410383
C	0.290254	-0.115251	-0.341099
C	0.087384	-1.619116	-0.584250
C	1.194822	0.202251	0.849715
C	-1.039544	0.586292	-0.215144
C	-1.720786	1.078119	-1.328756
C	-1.678147	0.722656	1.016616
C	3.462493	0.075450	0.059160
C	-2.955521	1.699984	-1.231848
C	-2.912179	1.335888	1.148111
C	-2.089725	-2.467970	0.278759
C	-3.538911	1.826266	0.016486
C	4.756585	-0.701765	0.298756
C	-1.486549	-2.918723	2.200222
H	0.783259	0.261270	-1.237474
H	-0.364270	-1.770620	-1.563297
H	1.040052	-2.145779	-0.591611
H	1.321329	1.281245	0.941053
H	0.779821	-0.158550	1.786137
H	-1.211773	0.343217	1.915950
H	-3.450502	2.077002	-2.115761
H	-3.372208	1.423744	2.122091
H	-2.639082	-2.312684	-0.636687
H	5.589558	-0.296965	-0.277033
H	-1.506290	-3.236522	3.230861

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	1.733692
Cl2	C21	1.727422
F3	C17	1.361396
F4	C17	1.354719
F5	C22	1.351512
F6	C22	1.351765
O7	C13	1.434930
O7	C17	1.335915
N8	C12	1.442079
N8	N9	1.337396
N8	C20	1.333189
N9	C23	1.309523
N10	C23	1.345288
N10	C20	1.311035
C11	C12	1.536844
C11	C13	1.528754
C11	C14	1.508771
C11	H24	1.090096
C12	H25	1.088797
C12	H26	1.088579
C13	H27	1.090218
C13	H28	1.085951
C14	C15	1.395033
C14	C16	1.394145
C15	C18	1.385885
C16	C19	1.384261
C16	H29	1.081795
C17	C22	1.528445
C18	C21	1.383701
C18	H30	1.080949
C19	C21	1.383416
C19	H31	1.080732
C20	H32	1.078864
C22	H33	1.090523
C23	H34	1.078704

Solvation input


CPCM Dielectric	-0.02912463Eh
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	-2061.43002237	Eh
Nuclear Repulsion	2345.52691353	Eh
Electronic Energy	-4406.95693590	Eh
One Electron Energy	-7502.83054773	Eh
Two Electron Energy	3095.87361183	Eh
Potential Energy	-4117.29214175	Eh
Kinetic Energy	2055.86211938	Eh
Virial Ratio	2.00270831
Dispersion correction	-0.019651264	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.78958	10.24728	0.45770
y	-7.68184	8.57790	0.89606
z	6.41792	-7.33866	-0.92075
μ [Debye]			3.46672

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43002237	Eh
Final Single Point Energy	-2061.44967364
CPCM Dielectric	-0.02912463	Eh
Nuclear Repulsion	2345.52691353	Eh
Dispersion correction	-0.019651264	Eh

Report data

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