penconazole_CONF55_water

Title:	penconazole_CONF55_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465729
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C13H16Cl2N3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
penconazole_CONF55_water
Cl	-0.408618	-0.081732	3.062263
Cl	-4.356532	0.159899	-0.530816
N	1.981291	1.487544	-0.420327
N	0.913859	2.294374	-0.563389
N	2.098418	2.246821	-2.389048
C	1.495000	-0.676861	0.708694
C	2.237453	-1.622468	-0.235396
C	2.168719	0.700156	0.788675
C	0.021199	-0.523195	0.412706
C	1.743552	-3.061977	-0.164749
C	-0.908528	-0.221379	1.406392
C	-0.467042	-0.605898	-0.889854
C	2.547500	-3.983581	-1.067886
C	-2.251683	-0.010071	1.134826
C	-1.801512	-0.404321	-1.198039
C	2.699765	1.446467	-1.519034
C	-2.684928	-0.104276	-0.175664
C	1.004091	2.752478	-1.770486
H	1.609270	-1.087911	1.715274
H	2.195952	-1.274128	-1.272132
H	3.294739	-1.597750	0.044319
H	3.240716	0.587013	0.943415
H	1.773502	1.293858	1.609678
H	1.806250	-3.410437	0.870084
H	0.687596	-3.115183	-0.441241
H	0.212245	-0.832736	-1.701015
H	2.194248	-5.013150	-1.001779
H	3.605465	-3.980446	-0.799208
H	2.472676	-3.676954	-2.112777
H	-2.943090	0.224350	1.932240
H	-2.139568	-0.478922	-2.222215
H	3.609560	0.890376	-1.677722
H	0.317836	3.441862	-2.232607
H	2.414705	2.446621	-3.331619

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C11	1.735316
Cl2	C17	1.729214
N3	C16	1.313411
N3	C8	1.454921
N3	N4	1.345679
N4	C18	1.294250
N5	C16	1.326314
N5	H34	1.014099
N5	C18	1.354939
C6	H19	1.093263
C6	C9	1.511063
C6	C7	1.528632
C6	C8	1.535080
C7	C10	1.523521
C7	H21	1.093940
C7	H20	1.094479
C8	H22	1.089001
C8	H23	1.087531
C9	C11	1.393878
C9	C12	1.393514
C10	H24	1.093725
C10	C13	1.520310
C10	H25	1.092850
C11	C14	1.386530
C12	H26	1.082067
C12	C15	1.384349
C13	H28	1.091553
C13	H29	1.091520
C13	H27	1.090490
C14	C17	1.383459
C14	H30	1.081141
C15	H31	1.081103
C15	C17	1.384089
C16	H32	1.078029
C18	H33	1.076918

Solvation input


CPCM Dielectric	-0.12046302Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1589.61004078	Eh
Nuclear Repulsion	1594.06503633	Eh
Electronic Energy	-3183.67507711	Eh
One Electron Energy	-5325.66857824	Eh
Two Electron Energy	2141.99350113	Eh
Potential Energy	-3174.83455812	Eh
Kinetic Energy	1585.22451734	Eh
Virial Ratio	2.00276650

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	29.47503	-23.88020	5.59483
y	-14.50395	17.21661	2.71266
z	-12.57687	8.53576	-4.04110
μ [Debye]			18.84897

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.61004078	Eh
Dispersion correction	-0.01839339	Eh
Final Single Point Energy	-1589.62843417	Eh
CPCM Dielectric	-0.12046302	Eh
Nuclear Repulsion	1594.06503633	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License