oxpoconazole_CONF296_water

Title:	oxpoconazole_CONF296_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435683
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H24ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
oxpoconazole_CONF296_water
Cl	-6.103213	0.779158	0.433512
O	2.866290	1.450471	0.671436
O	0.019408	-1.545909	0.611387
N	2.050638	-0.606771	0.235758
N	1.668753	-2.879999	-0.200729
N	1.745861	-4.715761	-1.412473
C	1.658817	0.732893	0.767576
C	3.399394	-0.545231	-0.384529
C	3.541106	0.975945	-0.468928
C	0.573744	1.367155	-0.113823
C	1.275384	0.683729	2.236131
C	4.477114	-1.114587	0.532932
C	3.494932	-1.143968	-1.780745
C	0.307512	2.833348	0.202683
C	1.177983	-1.613434	0.249944
C	-0.805348	3.423835	-0.669087
C	-2.141498	2.783054	-0.420941
C	2.422216	-3.780269	0.512453
C	1.273696	-3.503737	-1.339212
C	-2.900278	3.139646	0.692220
C	-2.638614	1.791307	-1.261989
C	2.459157	-4.901231	-0.257357
C	-4.116322	2.531415	0.963029
C	-3.852639	1.168460	-1.008563
C	-4.582346	1.546175	0.106214
H	4.580864	1.297674	-0.429256
H	3.097992	1.364635	-1.394024
H	-0.343885	0.791933	0.003510
H	0.857829	1.276024	-1.166993
H	1.279208	1.690230	2.653420
H	1.986469	0.084973	2.805207
H	0.279790	0.273197	2.381283
H	4.404053	-2.196297	0.626559
H	4.429955	-0.680151	1.531572
H	5.460984	-0.895391	0.116548
H	3.632874	-2.223393	-1.773532
H	2.623598	-0.901223	-2.389704
H	4.369304	-0.719560	-2.277156
H	0.032918	2.958314	1.253601
H	1.213344	3.421768	0.045164
H	-0.535361	3.322138	-1.723086
H	-0.872288	4.494858	-0.466013
H	2.818744	-3.563299	1.489581
H	0.658651	-3.014823	-2.078541
H	-2.541744	3.910729	1.363844
H	-2.071488	1.493313	-2.135419
H	2.954116	-5.833034	-0.035981
H	-4.692456	2.825806	1.829733
H	-4.220051	0.399783	-1.674764

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	1.734496
O2	C7	1.407889
O2	C9	1.407473
O3	C15	1.215523
N4	C8	1.485828
N4	C7	1.493671
N4	C15	1.332328
N5	C19	1.356931
N5	C18	1.373616
N5	C15	1.431135
N6	C19	1.302808
N6	C22	1.370213
C7	C11	1.518582
C7	C10	1.535101
C8	C9	1.530092
C8	C13	1.522180
C8	C12	1.525576
C9	H26	1.089119
C9	H27	1.096920
C10	H28	1.089353
C10	H29	1.094612
C10	C14	1.523410
C11	H30	1.089582
C11	H31	1.089953
C11	H32	1.086652
C12	H33	1.088210
C12	H35	1.090607
C12	H34	1.090064
C13	H38	1.091363
C13	H37	1.090403
C13	H36	1.088227
C14	H39	1.093365
C14	C16	1.532030
C14	H40	1.091596
C16	H41	1.092771
C16	H42	1.092159
C16	C17	1.502489
C17	C21	1.392138
C17	C20	1.393568
C18	H43	1.076610
C18	C22	1.360341
C19	H44	1.078853
C20	H45	1.083603
C20	C23	1.386379
C21	C24	1.387811
C21	H46	1.083195
C22	H47	1.078076
C23	H48	1.081560
C23	C25	1.386365
C24	H49	1.081517
C24	C25	1.384871

Solvation input


CPCM Dielectric	-0.04022764Eh
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	-1513.51159395	Eh
Nuclear Repulsion	2396.03241952	Eh
Electronic Energy	-3909.54401347	Eh
One Electron Energy	-6829.33321132	Eh
Two Electron Energy	2919.78919785	Eh
Potential Energy	-3021.67611787	Eh
Kinetic Energy	1508.16452392	Eh
Virial Ratio	2.00354542
Dispersion correction	-0.028550822	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.06565	-33.18441	2.88124
y	8.04480	-5.71014	2.33467
z	-1.79800	1.59241	-0.20558
μ [Debye]			9.44048

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51159395	Eh
Final Single Point Energy	-1513.54014477
CPCM Dielectric	-0.04022764	Eh
Nuclear Repulsion	2396.03241952	Eh
Dispersion correction	-0.028550822	Eh

Report data

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