oxpoconazole_CONF229_water

Title:	oxpoconazole_CONF229_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211909
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_CONF229_water
Cl	-4.935278	1.383989	-2.430958
O	2.137416	1.558547	-0.237369
O	1.695622	-1.606990	2.396061
N	1.918213	-0.610848	0.366572
N	1.641295	-2.930468	0.555399
N	2.100545	-5.039219	0.125239
C	1.863161	0.781131	0.906102
C	2.306005	-0.594530	-1.067792
C	2.945668	0.791442	-1.097319
C	0.446940	1.106599	1.373858
C	2.927317	1.046419	1.966905
C	3.330678	-1.644031	-1.471586
C	1.096390	-0.620844	-1.998876
C	0.211846	2.571869	1.717002
C	1.757760	-1.653795	1.182611
C	-1.247193	2.837218	2.103585
C	-2.206811	2.495394	0.998365
C	0.596286	-3.405000	-0.199147
C	2.507366	-3.960552	0.731479
C	-3.011154	1.361660	1.062213
C	-2.271421	3.281701	-0.150331
C	0.902556	-4.706047	-0.450399
C	-3.854185	1.011779	0.016394
C	-3.105894	2.950460	-1.206142
C	-3.891204	1.811547	-1.112998
H	3.986816	0.752316	-0.753759
H	2.929805	1.235021	-2.091898
H	0.210376	0.493525	2.245876
H	-0.242075	0.804675	0.580529
H	3.001994	2.120673	2.135613
H	3.909247	0.692641	1.650753
H	2.688842	0.577413	2.917222
H	4.122394	-1.753916	-0.730318
H	3.797180	-1.321689	-2.403919
H	2.889992	-2.619951	-1.666402
H	1.425222	-0.444403	-3.023470
H	0.590037	-1.582982	-1.986197
H	0.369210	0.150363	-1.744987
H	0.845948	2.877211	2.552395
H	0.478447	3.209633	0.870911
H	-1.351273	3.891444	2.370131
H	-1.496974	2.262147	2.998354
H	-0.269214	-2.810570	-0.435216
H	3.423129	-3.850383	1.290997
H	-2.980710	0.730299	1.941952
H	-1.658484	4.171761	-0.229296
H	0.318801	-5.420549	-1.007845
H	-4.468628	0.124365	0.085770
H	-3.141374	3.573683	-2.089364

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	1.734911
O2	C7	1.409652
O2	C9	1.407564
O3	C15	1.215941
N4	C7	1.493897
N4	C8	1.485951
N4	C15	1.333943
N5	C15	1.427184
N5	C18	1.373523
N5	C19	1.357261
N6	C22	1.370234
N6	C19	1.302518
C7	C10	1.526567
C7	C11	1.525814
C8	C9	1.526748
C8	C13	1.526689
C8	C12	1.521334
C9	H26	1.097066
C9	H27	1.089129
C10	C14	1.523166
C10	H29	1.093284
C10	H28	1.091896
C11	H31	1.090549
C11	H30	1.089982
C11	H32	1.086250
C12	H34	1.091226
C12	H33	1.090123
C12	H35	1.088383
C13	H36	1.090438
C13	H38	1.089959
C13	H37	1.087319
C14	C16	1.532531
C14	H40	1.092561
C14	H39	1.092337
C16	C17	1.503071
C16	H42	1.092570
C16	H41	1.092370
C17	C21	1.393541
C17	C20	1.391545
C18	C22	1.360019
C18	H43	1.076181
C19	H44	1.078805
C20	C23	1.388112
C20	H45	1.083275
C21	C24	1.385930
C21	H46	1.083575
C22	H47	1.077975
C23	C25	1.384386
C23	H48	1.081599
C24	C25	1.386546
C24	H49	1.081548

Solvation input


CPCM Dielectric	-0.03715892Eh
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	-1513.51117629	Eh
Nuclear Repulsion	2423.51478699	Eh
Electronic Energy	-3937.02596328	Eh
One Electron Energy	-6883.93239494	Eh
Two Electron Energy	2946.90643166	Eh
Potential Energy	-3021.67893839	Eh
Kinetic Energy	1508.16776210	Eh
Virial Ratio	2.00354298
Dispersion correction	-0.028820205	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.84387	-23.89819	0.94568
y	5.37496	-3.22710	2.14786
z	6.19924	-7.04138	-0.84214
μ [Debye]			6.33761

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51117629	Eh
Final Single Point Energy	-1513.5399965
CPCM Dielectric	-0.03715892	Eh
Nuclear Repulsion	2423.51478699	Eh
Dispersion correction	-0.028820205	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License