hexaconazole_CONF28_water

Title:	hexaconazole_CONF28_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208942
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H17Cl2N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
hexaconazole_CONF28_water
Cl	0.847724	0.648014	-2.201153
Cl	-2.895185	3.457172	0.307668
O	1.151090	-1.569351	1.836396
N	-0.759933	-2.515133	-0.111635
N	-1.705498	-2.020671	-0.916178
N	-2.635581	-2.984888	0.883190
C	1.147687	-1.069815	0.515227
C	2.591025	-0.737880	0.104315
C	0.637649	-2.238010	-0.342946
C	3.160171	0.516756	0.756931
C	0.168213	0.107892	0.410521
C	4.600876	0.800910	0.340921
C	-0.031162	0.895619	-0.724743
C	-0.650414	0.395631	1.501901
C	4.757201	1.129162	-1.137349
C	-0.961281	1.923770	-0.764180
C	-1.591479	1.411027	1.493556
C	-1.329270	-3.072374	0.957714
C	-1.735873	2.175767	0.352626
C	-2.804095	-2.330477	-0.280915
H	2.666223	-0.659873	-0.977409
H	3.202916	-1.601740	0.382951
H	1.221841	-3.130622	-0.117598
H	0.755347	-2.027753	-1.402236
H	2.542765	1.384267	0.504384
H	3.125157	0.425076	1.847658
H	5.232281	-0.054813	0.597776
H	4.973429	1.640236	0.933135
H	1.562478	-0.921488	2.421328
H	-0.563750	-0.196192	2.400527
H	4.514004	0.281604	-1.779152
H	4.107727	1.957158	-1.427980
H	5.783021	1.419765	-1.367141
H	-1.079708	2.514649	-1.661569
H	-2.198828	1.591787	2.369119
H	-0.767742	-3.545134	1.746294
H	-3.774418	-2.079340	-0.679637

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	1.735954
Cl2	C19	1.728590
O3	C7	1.412457
O3	H29	0.964941
N4	C9	1.443446
N4	N5	1.336366
N4	C18	1.333480
N5	C20	1.306313
N6	C20	1.346028
N6	C18	1.311357
C7	C8	1.536963
C7	C9	1.536645
C7	C11	1.535359
C8	C10	1.524450
C8	H22	1.094670
C8	H21	1.087137
C9	H23	1.090329
C9	H24	1.086350
C10	C12	1.526250
C10	H26	1.095133
C10	H25	1.094324
C11	C13	1.396098
C11	C14	1.394293
C12	C15	1.522324
C12	H27	1.094033
C12	H28	1.092695
C13	C16	1.387001
C14	C17	1.384450
C14	H30	1.079488
C15	H32	1.091724
C15	H33	1.090670
C15	H31	1.090601
C16	C19	1.382299
C16	H34	1.080958
C17	C19	1.381086
C17	H35	1.080813
C18	H36	1.077346
C20	H37	1.078692

Solvation input


CPCM Dielectric	-0.02801791Eh
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	-1703.70427121	Eh
Nuclear Repulsion	1910.24781589	Eh
Electronic Energy	-3613.95208711	Eh
One Electron Energy	-6132.63538250	Eh
Two Electron Energy	2518.68329539	Eh
Potential Energy	-3402.69668239	Eh
Kinetic Energy	1698.99241117	Eh
Virial Ratio	2.00277333
Dispersion correction	-0.022172088	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.03983	-29.64666	2.39317
y	-8.85516	8.98900	0.13384
z	6.02728	-5.26917	0.75811
μ [Debye]			6.38994

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1703.70427121	Eh
Final Single Point Energy	-1703.7264433
CPCM Dielectric	-0.02801791	Eh
Nuclear Repulsion	1910.24781589	Eh
Dispersion correction	-0.022172088	Eh

Report data

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