oxpoconazole_CONF55_water

Title:	oxpoconazole_CONF55_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211832
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C19H24ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
oxpoconazole_CONF55_water
Cl	-5.251012	-0.751729	-0.391430
O	3.175280	1.313118	0.969983
O	2.521111	-2.418679	-1.378266
N	2.507303	-0.423960	-0.300877
N	0.674515	-1.892508	-0.158440
N	-0.903433	-2.976061	0.928233
C	2.027478	0.527167	0.753131
C	3.809320	0.024039	-0.849078
C	3.853531	1.431736	-0.258344
C	0.871916	1.372890	0.217327
C	1.700209	-0.138584	2.080561
C	4.960125	-0.819005	-0.305577
C	3.834697	0.092399	-2.368523
C	0.399691	2.474275	1.155819
C	1.987389	-1.598197	-0.658728
C	-0.819724	3.207177	0.584690
C	-1.970512	2.273112	0.331142
C	-0.519282	-1.504080	-0.720164
C	0.381516	-2.794130	0.812423
C	-2.664288	1.700071	1.395003
C	-2.327900	1.900225	-0.960923
C	-1.475183	-2.177447	-0.026352
C	-3.676050	0.777228	1.183355
C	-3.340162	0.979925	-1.195660
C	-4.003615	0.424327	-0.116072
H	4.869961	1.774139	-0.070824
H	3.365807	2.157307	-0.919527
H	0.033080	0.707271	0.021883
H	1.146766	1.807800	-0.748387
H	0.688580	-0.535547	2.110546
H	1.774874	0.599910	2.878060
H	2.403736	-0.938892	2.308873
H	4.895280	-1.853288	-0.636934
H	4.982787	-0.808172	0.784693
H	5.907955	-0.415936	-0.664027
H	2.951345	0.598755	-2.758917
H	4.708617	0.666490	-2.680295
H	3.906374	-0.888484	-2.831296
H	0.132475	2.056943	2.130010
H	1.196491	3.198997	1.333759
H	-0.541788	3.707829	-0.345670
H	-1.120687	3.989447	1.285069
H	-0.575039	-0.823003	-1.552203
H	1.146728	-3.270254	1.405176
H	-2.411037	1.970662	2.413199
H	-1.803079	2.326649	-1.807157
H	-2.542657	-2.134634	-0.168461
H	-4.200948	0.340714	2.022155
H	-3.599284	0.700594	-2.207888

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	C25	1.736355
O2	C9	1.408148
O2	C7	1.407904
O3	C15	1.214819
N4	C7	1.498602
N4	C8	1.482051
N4	C15	1.333117
N5	C15	1.435460
N5	C18	1.375340
N5	C19	1.356962
N6	C22	1.369640
N6	C19	1.302922
C7	C10	1.528940
C7	C11	1.520658
C8	C9	1.527263
C8	C12	1.526587
C8	C13	1.521194
C9	H27	1.096125
C9	H26	1.088822
C10	C14	1.522108
C10	H29	1.094209
C10	H28	1.088528
C11	H32	1.089757
C11	H31	1.089474
C11	H30	1.087139
C12	H35	1.090565
C12	H34	1.090559
C12	H33	1.088000
C13	H37	1.091109
C13	H36	1.090465
C13	H38	1.086935
C14	C16	1.533071
C14	H39	1.092986
C14	H40	1.091684
C16	C17	1.503688
C16	H41	1.092461
C16	H42	1.092271
C17	C20	1.393378
C17	C21	1.391475
C18	C22	1.359612
C18	H43	1.076691
C19	H44	1.078703
C20	C23	1.385675
C20	H45	1.083549
C21	C24	1.388066
C21	H46	1.083230
C22	H47	1.077742
C23	C25	1.385766
C23	H48	1.081503
C24	C25	1.383607
C24	H49	1.081562

Solvation input


CPCM Dielectric	-0.03839427Eh
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	-1513.51033485	Eh
Nuclear Repulsion	2502.61331531	Eh
Electronic Energy	-4016.12365017	Eh
One Electron Energy	-7042.08956832	Eh
Two Electron Energy	3025.96591816	Eh
Potential Energy	-3021.68900920	Eh
Kinetic Energy	1508.17867435	Eh
Virial Ratio	2.00353517
Dispersion correction	-0.032350380	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.72515	-30.81145	1.91370
y	15.29732	-11.95739	3.33993
z	1.73561	-1.88965	-0.15404
μ [Debye]			9.79207

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51033485	Eh
Final Single Point Energy	-1513.54268523
CPCM Dielectric	-0.03839427	Eh
Nuclear Repulsion	2502.61331531	Eh
Dispersion correction	-0.032350380	Eh

Report data

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