tetraconazole_CONF282_water

Title:	tetraconazole_CONF282_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433137
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_CONF282_water
Cl	-1.693346	-0.190305	-2.639307
Cl	-4.785487	3.007926	0.305331
F	4.303560	1.463283	0.409373
F	3.390520	0.038557	1.750779
F	5.300481	-0.618052	-1.115070
F	4.358544	-2.040603	0.250731
O	2.763856	0.062471	-0.394672
N	-0.811322	-1.894017	0.819146
N	-1.101829	-2.734667	-0.176636
N	-2.876661	-2.472804	1.172076
C	0.371852	-0.059145	-0.289080
C	0.407755	-1.122526	0.819251
C	1.581331	0.863409	-0.225546
C	-0.902222	0.743665	-0.201834
C	-1.895800	0.716754	-1.177792
C	-1.157719	1.509143	0.935364
C	3.776601	0.214292	0.459658
C	-3.089878	1.409237	-1.034334
C	-2.336013	2.212153	1.108037
C	-1.880535	-1.735947	1.599127
C	-3.298011	2.149936	0.114175
C	4.880415	-0.796853	0.156521
C	-2.341836	-3.056121	0.083703
H	0.407351	-0.581057	-1.246150
H	1.247173	-1.800479	0.678751
H	0.506723	-0.670626	1.806135
H	1.546374	1.584433	-1.042094
H	1.608008	1.422071	0.711564
H	-0.420886	1.554256	1.727867
H	-3.843790	1.364946	-1.807638
H	-2.498869	2.790478	2.006305
H	-1.883526	-1.096824	2.467853
H	5.725105	-0.699820	0.839200
H	-2.886250	-3.748581	-0.538861

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	1.731984
Cl2	C21	1.727794
F3	C17	1.356537
F4	C17	1.359020
F5	C22	1.351062
F6	C22	1.352087
O7	C13	1.438218
O7	C17	1.333635
N8	C20	1.332881
N8	N9	1.335166
N8	C12	1.442687
N9	C23	1.307183
N10	C20	1.310572
N10	C23	1.345679
C11	C13	1.522492
C11	H24	1.090704
C11	C12	1.536381
C11	C14	1.508436
C12	H25	1.088110
C12	H26	1.089930
C13	H27	1.089885
C13	H28	1.091325
C14	C15	1.392988
C14	C16	1.394437
C15	C18	1.387781
C16	H29	1.083060
C16	C19	1.382901
C17	C22	1.527322
C18	C21	1.382399
C18	H30	1.080900
C19	H31	1.080679
C19	C21	1.384584
C20	H32	1.078505
C22	H33	1.090398
C23	H34	1.078644

Solvation input


CPCM Dielectric	-0.03434969Eh
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	-2061.43159681	Eh
Nuclear Repulsion	2340.97728548	Eh
Electronic Energy	-4402.40888229	Eh
One Electron Energy	-7493.72940979	Eh
Two Electron Energy	3091.32052750	Eh
Potential Energy	-4117.31659187	Eh
Kinetic Energy	2055.88499506	Eh
Virial Ratio	2.00269791
Dispersion correction	-0.019757117	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.89314	9.29134	1.39820
y	-2.80887	4.38369	1.57482
z	7.24795	-5.76749	1.48046
μ [Debye]			6.54325

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43159681	Eh
Final Single Point Energy	-2061.45135393
CPCM Dielectric	-0.03434969	Eh
Nuclear Repulsion	2340.97728548	Eh
Dispersion correction	-0.019757117	Eh

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