oxpoconazole_CONF46_water

Title:	oxpoconazole_CONF46_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211839
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_CONF46_water
Cl	-4.282806	1.183428	-2.689902
O	1.537864	1.419584	-0.655204
O	2.095952	-1.240036	2.454777
N	1.694517	-0.607714	0.309649
N	1.868145	-2.872742	0.901090
N	1.251609	-4.985550	0.947772
C	1.786733	0.853731	0.608926
C	1.078428	-0.821867	-1.029606
C	0.583390	0.604366	-1.290288
C	0.699493	1.275591	1.609779
C	3.177543	1.277235	1.036811
C	2.105438	-1.201909	-2.092108
C	-0.103920	-1.780331	-1.037918
C	0.475350	2.787733	1.683357
C	1.892108	-1.498578	1.284358
C	-0.992887	3.138039	1.958841
C	-1.880642	2.690812	0.831293
C	2.766181	-3.552831	0.115140
C	0.990556	-3.788057	1.387691
C	-1.846523	3.350837	-0.396079
C	-2.689274	1.563633	0.945694
C	2.365810	-4.851603	0.160330
C	-2.583615	2.900361	-1.479510
C	-3.431523	1.091986	-0.128743
C	-3.367570	1.765517	-1.336338
H	0.558982	0.844368	-2.352669
H	-0.424286	0.761369	-0.884037
H	0.949208	0.895561	2.598235
H	-0.230859	0.775420	1.329615
H	3.438932	0.866407	2.008553
H	3.223641	2.363862	1.117160
H	3.925567	0.960098	0.310126
H	1.638043	-1.158902	-3.076473
H	2.478932	-2.214809	-1.962083
H	2.955528	-0.519325	-2.094274
H	-0.675197	-1.612938	-1.952600
H	0.190787	-2.828088	-1.042775
H	-0.774472	-1.604818	-0.195482
H	1.096763	3.223538	2.468220
H	0.772762	3.274329	0.752669
H	-1.078905	4.218289	2.095842
H	-1.316416	2.674562	2.893828
H	3.614594	-3.075836	-0.343713
H	0.174623	-3.512811	2.037629
H	-1.228177	4.232509	-0.515587
H	-2.739618	1.031849	1.888170
H	2.826492	-5.696883	-0.324776
H	-2.542651	3.426101	-2.423848
H	-4.046268	0.208817	-0.019910

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	1.734537
O2	C7	1.407178
O2	C9	1.406745
O3	C15	1.215844
N4	C7	1.494621
N4	C8	1.489641
N4	C15	1.335192
N5	C15	1.426813
N5	C18	1.373575
N5	C19	1.358214
N6	C22	1.370931
N6	C19	1.302178
C7	C10	1.536803
C7	C11	1.515518
C8	C9	1.532044
C8	C12	1.525809
C8	C13	1.522061
C9	H27	1.097771
C9	H26	1.089427
C10	C14	1.530434
C10	H29	1.092803
C10	H28	1.088038
C11	H31	1.090568
C11	H32	1.090040
C11	H30	1.086916
C12	H33	1.090542
C12	H35	1.090220
C12	H34	1.087369
C13	H36	1.091339
C13	H38	1.090937
C13	H37	1.088426
C14	C16	1.534381
C14	H39	1.091829
C14	H40	1.091517
C16	C17	1.503158
C16	H42	1.092558
C16	H41	1.092295
C17	C20	1.394001
C17	C21	1.391943
C18	C22	1.359834
C18	H43	1.076046
C19	H44	1.078854
C20	C23	1.385661
C20	H45	1.083503
C21	C24	1.388452
C21	H46	1.083323
C22	H47	1.077986
C23	C25	1.386706
C23	H48	1.081598
C24	C25	1.384204
C24	H49	1.081547

Solvation input


CPCM Dielectric	-0.03513184Eh
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	-1513.50932247	Eh
Nuclear Repulsion	2485.65451949	Eh
Electronic Energy	-3999.16384196	Eh
One Electron Energy	-7007.93456173	Eh
Two Electron Energy	3008.77071977	Eh
Potential Energy	-3021.67331119	Eh
Kinetic Energy	1508.16398872	Eh
Virial Ratio	2.00354427
Dispersion correction	-0.031638941	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.88852	-17.61530	0.27322
y	5.22596	-3.26698	1.95898
z	5.81771	-6.88887	-1.07116
μ [Debye]			5.71741

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.50932247	Eh
Final Single Point Energy	-1513.54096141
CPCM Dielectric	-0.03513184	Eh
Nuclear Repulsion	2485.65451949	Eh
Dispersion correction	-0.031638941	Eh

Report data

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