hexaconazole_CONF35_water

Title:	hexaconazole_CONF35_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437193
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_CONF35_water
Cl	0.440453	0.367208	-2.451484
Cl	-2.785443	3.530492	0.334493
O	1.239902	-1.462900	1.681285
N	-0.813140	-2.556720	-0.075501
N	-1.836308	-2.079913	-0.792213
N	-2.576855	-2.977195	1.126056
C	1.138407	-1.093825	0.321827
C	2.540210	-0.775663	-0.218361
C	0.552013	-2.292636	-0.453773
C	3.204038	0.437426	0.418227
C	0.176751	0.091078	0.276436
C	4.617574	0.650259	-0.109406
C	-0.187937	0.774522	-0.885356
C	-0.430978	0.522842	1.455355
C	5.307904	1.849372	0.520984
C	-1.090302	1.827849	-0.876499
C	-1.337212	1.568739	1.495456
C	-1.270123	-3.071149	1.067745
C	-1.660027	2.218605	0.320278
C	-2.864302	-2.359961	-0.035871
H	2.514247	-0.652077	-1.300073
H	3.159797	-1.662737	-0.042148
H	1.157488	-3.176505	-0.246315
H	0.571947	-2.138449	-1.528412
H	2.609680	1.335150	0.221548
H	3.235925	0.320926	1.504977
H	4.582094	0.777537	-1.195517
H	5.212022	-0.250312	0.071407
H	1.909634	-2.153114	1.749957
H	-0.196398	0.029846	2.385206
H	4.753525	2.770785	0.333561
H	5.395446	1.733029	1.602787
H	6.314288	1.985389	0.123137
H	-1.344888	2.331615	-1.798316
H	-1.778533	1.864939	2.436722
H	-0.632678	-3.523824	1.809049
H	-3.869995	-2.115334	-0.340071

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	1.728528
O3	H29	0.964185
O3	C7	1.412319
N4	C9	1.440997
N4	N5	1.337121
N4	C18	1.334347
N5	C20	1.306618
N6	C18	1.311402
N6	C20	1.346729
C7	C9	1.543555
C7	C8	1.535605
C7	C11	1.526708
C8	H22	1.096284
C8	H21	1.089059
C8	C10	1.522333
C9	H24	1.085827
C9	H23	1.091267
C10	H26	1.093442
C10	C12	1.523738
C10	H25	1.094464
C11	C13	1.396372
C11	C14	1.394849
C12	H27	1.094119
C12	C15	1.520467
C12	H28	1.094116
C13	C16	1.387025
C14	C17	1.384474
C14	H30	1.078284
C15	H31	1.091543
C15	H32	1.091557
C15	H33	1.090684
C16	H34	1.080898
C16	C19	1.381865
C17	H35	1.080963
C17	C19	1.381151
C18	H36	1.077396
C20	H37	1.078795

Solvation input


CPCM Dielectric	-0.03159613Eh
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	-1703.70528494	Eh
Nuclear Repulsion	1895.44618120	Eh
Electronic Energy	-3599.15146614	Eh
One Electron Energy	-6103.29398799	Eh
Two Electron Energy	2504.14252185	Eh
Potential Energy	-3402.70160253	Eh
Kinetic Energy	1698.99631759	Eh
Virial Ratio	2.00277162
Dispersion correction	-0.021246790	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.57734	-31.91285	2.66449
y	-8.07536	7.14132	-0.93404
z	8.25941	-8.07933	0.18008
μ [Debye]			7.19126

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1703.70528494	Eh
Final Single Point Energy	-1703.72653173
CPCM Dielectric	-0.03159613	Eh
Nuclear Repulsion	1895.4461812	Eh
Dispersion correction	-0.021246790	Eh

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