hexaconazole_CONF6_water

Title:	hexaconazole_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437188
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H17Cl2N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
hexaconazole_CONF6_water
Cl	0.082408	0.117719	-2.623535
Cl	-2.481885	3.602580	0.457270
O	1.571354	-1.576813	1.401027
N	-0.809127	-2.578998	-0.068527
N	-1.011303	-2.809355	1.233740
N	-2.960073	-2.420422	0.202375
C	1.225865	-1.196378	0.087245
C	2.542813	-0.907895	-0.652212
C	0.525464	-2.397438	-0.587623
C	3.205947	0.437170	-0.370534
C	0.290317	0.021906	0.120278
C	3.714684	0.657449	1.048832
C	-0.260595	0.643933	-1.002341
C	-0.059385	0.574016	1.351938
C	4.469574	1.971830	1.180611
C	-1.111449	1.735797	-0.910800
C	-0.902186	1.664911	1.478458
C	-1.975014	-2.329837	-0.660642
C	-1.427810	2.238861	0.336934
C	-2.312455	-2.709186	1.343512
H	2.372423	-0.982693	-1.726019
H	3.232691	-1.719532	-0.403804
H	1.111332	-3.298027	-0.402314
H	0.443278	-2.283232	-1.663699
H	4.053448	0.523535	-1.057343
H	2.526944	1.251112	-0.643135
H	4.368512	-0.172494	1.332737
H	2.885303	0.650165	1.757959
H	0.804382	-2.007619	1.810335
H	0.347960	0.149841	2.257039
H	3.821788	2.823302	0.962009
H	4.860827	2.109812	2.189381
H	5.315047	2.018818	0.491231
H	-1.516289	2.185583	-1.806496
H	-1.137767	2.054488	2.458770
H	-2.065035	-2.110708	-1.712943
H	-2.812395	-2.852358	2.288314

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	C13	1.738627
Cl2	C19	1.727798
O3	C7	1.410715
O3	H29	0.970244
N4	C18	1.331155
N4	N5	1.337849
N4	C9	1.443453
N5	C20	1.309611
N6	C20	1.343498
N6	C18	1.312762
C7	C8	1.537651
C7	C9	1.545495
C7	C11	1.536410
C8	C10	1.525873
C8	H22	1.093797
C8	H21	1.089811
C9	H24	1.085236
C9	H23	1.090248
C10	C12	1.523790
C10	H25	1.094268
C10	H26	1.094467
C11	C13	1.396673
C11	C14	1.394311
C12	C15	1.521454
C12	H28	1.091232
C12	H27	1.094029
C13	C16	1.387263
C14	H30	1.079380
C14	C17	1.384331
C15	H32	1.090750
C15	H33	1.091914
C15	H31	1.091979
C16	C19	1.382027
C16	H34	1.080960
C17	H35	1.080870
C17	C19	1.381585
C18	H36	1.078637
C20	H37	1.078466

Solvation input


CPCM Dielectric	-0.02313254Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1703.70481398	Eh
Nuclear Repulsion	1922.41045887	Eh
Electronic Energy	-3626.11527285	Eh
One Electron Energy	-6156.63895223	Eh
Two Electron Energy	2530.52367938	Eh
Potential Energy	-3402.69142018	Eh
Kinetic Energy	1698.98660620	Eh
Virial Ratio	2.00277707
Dispersion correction	-0.022433970	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.18169	-29.28237	0.89932
y	-6.63758	6.23672	-0.40086
z	8.51333	-9.24156	-0.72823
μ [Debye]			3.11283

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1703.70481398	Eh
Final Single Point Energy	-1703.72724795
CPCM Dielectric	-0.02313254	Eh
Nuclear Repulsion	1922.41045887	Eh
Dispersion correction	-0.022433970	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License