oxpoconazole_CONF215_water

Title:	oxpoconazole_CONF215_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211913
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_CONF215_water
Cl	-4.917699	1.364088	-2.551134
O	1.898996	1.457809	-0.541981
O	2.000928	-1.346066	2.508162
N	1.891019	-0.619225	0.358364
N	1.797291	-2.903462	0.871410
N	2.341726	-5.021771	0.631172
C	1.829685	0.829616	0.718769
C	2.062031	-0.779050	-1.110121
C	2.613183	0.611614	-1.410029
C	0.473306	1.162853	1.334237
C	3.012637	1.277143	1.570855
C	3.072310	-1.833074	-1.536817
C	0.729413	-0.975035	-1.827696
C	0.229265	2.650599	1.558039
C	1.908724	-1.550046	1.313094
C	-1.226659	2.938416	1.940976
C	-2.188860	2.566108	0.847650
C	0.686717	-3.529468	0.360745
C	2.755376	-3.851431	1.027195
C	-2.257777	3.324590	-0.319551
C	-2.991098	1.432885	0.940309
C	1.048162	-4.833509	0.221020
C	-3.092716	2.966015	-1.365974
C	-3.834072	1.055346	-0.096063
C	-3.874191	1.827099	-1.244520
H	3.693530	0.654591	-1.224276
H	2.429848	0.919084	-2.438604
H	0.369147	0.637726	2.285294
H	-0.295271	0.762123	0.668160
H	3.960462	0.936132	1.152696
H	2.945114	0.920988	2.594430
H	3.037700	2.366304	1.600181
H	3.381220	-1.610673	-2.559708
H	2.660842	-2.840522	-1.548754
H	3.967995	-1.821102	-0.915872
H	0.887087	-0.923786	-2.905331
H	0.290183	-1.946886	-1.613669
H	0.004101	-0.206794	-1.560542
H	0.875340	3.024857	2.355180
H	0.477021	3.221775	0.660148
H	-1.323213	4.002073	2.169849
H	-1.478820	2.397111	2.856067
H	-0.246432	-3.018583	0.198103
H	3.734780	-3.619444	1.415817
H	-1.647168	4.214024	-0.420726
H	-2.959288	0.823679	1.835467
H	0.440435	-5.645978	-0.143425
H	-3.131203	3.568150	-2.263627
H	-4.446336	0.168515	-0.004050

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	1.735087
O2	C7	1.410291
O2	C9	1.406988
O3	C15	1.215852
N4	C7	1.494254
N4	C8	1.487023
N4	C15	1.333511
N5	C15	1.428019
N5	C18	1.373331
N5	C19	1.356776
N6	C22	1.370027
N6	C19	1.302934
C7	C10	1.526307
C7	C11	1.525027
C8	C13	1.526170
C8	C9	1.525667
C8	C12	1.521085
C9	H26	1.097042
C9	H27	1.089090
C10	C14	1.524149
C10	H29	1.093139
C10	H28	1.091383
C11	H30	1.090650
C11	H32	1.089844
C11	H31	1.085869
C12	H33	1.091418
C12	H35	1.089939
C12	H34	1.088301
C13	H36	1.090314
C13	H38	1.089790
C13	H37	1.087761
C14	C16	1.532708
C14	H40	1.092627
C14	H39	1.092207
C16	C17	1.503265
C16	H42	1.092697
C16	H41	1.092278
C17	C20	1.393701
C17	C21	1.391534
C18	C22	1.360400
C18	H43	1.076208
C19	H44	1.078924
C20	C23	1.385893
C20	H45	1.083592
C21	C24	1.388239
C21	H46	1.083260
C22	H47	1.078081
C23	C25	1.386573
C23	H48	1.081586
C24	C25	1.384256
C24	H49	1.081574

Solvation input


CPCM Dielectric	-0.03733966Eh
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	-1513.51118121	Eh
Nuclear Repulsion	2424.69395104	Eh
Electronic Energy	-3938.20513226	Eh
One Electron Energy	-6886.27306094	Eh
Two Electron Energy	2948.06792868	Eh
Potential Energy	-3021.67792277	Eh
Kinetic Energy	1508.16674155	Eh
Virial Ratio	2.00354367
Dispersion correction	-0.028922437	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.12589	-22.55126	0.57463
y	4.61365	-2.68034	1.93331
z	5.26354	-6.33457	-1.07104
μ [Debye]			5.80454

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51118121	Eh
Final Single Point Energy	-1513.54010365
CPCM Dielectric	-0.03733966	Eh
Nuclear Repulsion	2424.69395104	Eh
Dispersion correction	-0.028922437	Eh

Report data

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