oxpoconazole_CONF137_water

Title:	oxpoconazole_CONF137_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435708
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_CONF137_water
Cl	-6.028538	1.495911	-1.986067
O	2.920448	1.632275	-0.273664
O	1.872499	-1.265166	2.474480
N	2.351458	-0.436347	0.417330
N	1.605702	-2.644551	0.693061
N	1.632689	-4.825504	0.397715
C	2.605331	0.945791	0.914993
C	2.775054	-0.571355	-1.001547
C	3.585102	0.722101	-1.118143
C	1.367799	1.596838	1.526593
C	3.790099	0.999398	1.875502
C	3.673266	-1.768461	-1.278011
C	1.605901	-0.530813	-1.980187
C	0.102743	1.507056	0.686864
C	1.960149	-1.385557	1.267897
C	-1.081239	2.191087	1.371479
C	-2.337660	2.043112	0.563529
C	0.467373	-2.952159	-0.011513
C	2.256959	-3.812084	0.927080
C	-2.722140	3.015573	-0.355044
C	-3.119380	0.895089	0.672503
C	0.508395	-4.300548	-0.183215
C	-3.853506	2.857330	-1.142657
C	-4.253207	0.716889	-0.105306
C	-4.610476	1.704736	-1.009669
H	4.626080	0.566853	-0.807912
H	3.589721	1.115401	-2.134076
H	1.620069	2.646761	1.703226
H	1.188433	1.164630	2.511530
H	4.016946	2.041720	2.101590
H	4.683570	0.544962	1.446044
H	3.576280	0.494858	2.813312
H	4.410941	-1.916860	-0.488795
H	4.216983	-1.584495	-2.206059
H	3.117625	-2.693445	-1.419697
H	0.978066	-1.415999	-1.913425
H	0.979741	0.348221	-1.833696
H	1.996935	-0.494753	-2.997734
H	0.260181	1.963742	-0.292857
H	-0.160202	0.461036	0.504570
H	-0.855716	3.249539	1.521988
H	-1.226336	1.755153	2.363373
H	-0.273704	-2.217085	-0.275351
H	3.188991	-3.852954	1.468368
H	-2.132228	3.917981	-0.460714
H	-2.843023	0.122368	1.380031
H	-0.216025	-4.919767	-0.686923
H	-4.138396	3.626046	-1.848091
H	-4.849204	-0.179844	-0.003312

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	1.734319
O2	C7	1.408355
O2	C9	1.408306
O3	C15	1.215738
N4	C7	1.490780
N4	C15	1.333262
N4	C8	1.486900
N5	C15	1.428683
N5	C19	1.357215
N5	C18	1.373623
N6	C19	1.302674
N6	C22	1.370071
C7	C10	1.526238
C7	C11	1.526148
C8	C12	1.521933
C8	C13	1.525221
C8	C9	1.530621
C9	H27	1.089415
C9	H26	1.097260
C10	H28	1.094156
C10	C14	1.521043
C10	H29	1.090448
C11	H30	1.090418
C11	H31	1.090521
C11	H32	1.086171
C12	H34	1.091213
C12	H33	1.090435
C12	H35	1.088305
C13	H38	1.090692
C13	H37	1.089145
C13	H36	1.087285
C14	H39	1.092338
C14	C16	1.529186
C14	H40	1.093860
C16	H41	1.092627
C16	C17	1.501091
C16	H42	1.093136
C17	C20	1.391863
C17	C21	1.393168
C18	C22	1.359896
C18	H43	1.076633
C19	H44	1.078586
C20	C23	1.387575
C20	H45	1.083283
C21	H46	1.083544
C21	C24	1.386472
C22	H47	1.077932
C23	H48	1.081538
C23	C25	1.385338
C24	H49	1.081548
C24	C25	1.386130

Solvation input


CPCM Dielectric	-0.03717747Eh
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	-1513.51268268	Eh
Nuclear Repulsion	2398.77439839	Eh
Electronic Energy	-3912.28708107	Eh
One Electron Energy	-6834.23370665	Eh
Two Electron Energy	2921.94662558	Eh
Potential Energy	-3021.68458773	Eh
Kinetic Energy	1508.17190505	Eh
Virial Ratio	2.00354123
Dispersion correction	-0.028844623	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.36319	-30.67987	1.68332
y	2.43558	-0.61710	1.81848
z	2.78176	-3.91538	-1.13361
μ [Debye]			6.92635

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51268268	Eh
Final Single Point Energy	-1513.5415273
CPCM Dielectric	-0.03717747	Eh
Nuclear Repulsion	2398.77439839	Eh
Dispersion correction	-0.028844623	Eh

Report data

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