Phenothrin_RR_CONF53_water

Title:	Phenothrin_RR_CONF53_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417194
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RR_CONF53_water
O	0.357965	-2.027355	1.036117
O	-0.405894	-2.124353	-1.068332
O	3.368869	1.666807	-0.875027
C	-2.153055	0.259784	0.100710
C	-2.996301	-0.954847	-0.147046
C	-1.716303	-1.089638	0.650405
C	-2.578225	1.279798	1.128230
C	-1.420134	0.872377	-1.067438
C	-4.284710	-1.185285	0.535075
C	-0.554878	-1.797046	0.086782
C	-5.415244	-1.628159	-0.024693
C	-6.648076	-1.835256	0.803400
C	-5.579943	-1.963769	-1.475581
C	1.573235	-2.683396	0.691765
C	2.686396	-1.723225	0.364155
C	2.454172	-0.426259	-0.077541
C	3.995226	-2.183105	0.487273
C	3.531362	0.398118	-0.384058
C	5.058124	-1.354940	0.165419
C	4.836328	-0.055521	-0.264705
C	2.292360	2.434497	-0.503140
C	1.901067	2.559859	0.824344
C	1.647109	3.146096	-1.504097
C	0.846615	3.404406	1.140725
C	0.603175	3.998283	-1.170812
C	0.193944	4.125777	0.148962
H	-2.926223	-1.335600	-1.160209
H	-1.824927	-1.192086	1.724550
H	-1.717795	1.866911	1.454939
H	-3.024066	0.832033	2.015165
H	-3.305814	1.972525	0.700959
H	-1.240663	0.169164	-1.878240
H	-0.457807	1.282272	-0.754809
H	-2.008706	1.695499	-1.477080
H	-4.300249	-0.980157	1.601558
H	-6.485594	-1.594709	1.853738
H	-6.989952	-2.871886	0.743576
H	-7.473373	-1.218482	0.438414
H	-6.432745	-1.426551	-1.896308
H	-5.797749	-3.027222	-1.600453
H	-4.710609	-1.730600	-2.086308
H	1.419157	-3.381715	-0.133328
H	1.845537	-3.272616	1.567277
H	1.448550	-0.042343	-0.189816
H	4.181826	-3.190394	0.839336
H	6.072924	-1.716459	0.266234
H	5.664334	0.598382	-0.506282
H	2.411792	2.012936	1.606922
H	1.964209	3.038641	-2.533593
H	0.539992	3.503317	2.173826
H	0.103039	4.555543	-1.951934
H	-0.625754	4.783607	0.404821

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C14	1.423323
O1	C10	1.336997
O2	C10	1.209799
O3	C18	1.370046
O3	C21	1.373506
C4	C6	1.521137
C4	C8	1.508978
C4	C5	1.499258
C4	C7	1.508972
C5	C6	1.514098
C5	H27	1.084612
C5	C9	1.475936
C6	C10	1.472075
C6	H28	1.084473
C7	H30	1.089000
C7	H29	1.091687
C7	H31	1.091704
C8	H33	1.091707
C8	H32	1.088172
C8	H34	1.091675
C9	C11	1.337006
C9	H35	1.086142
C11	C13	1.498278
C11	C12	1.499501
C12	H36	1.089712
C12	H38	1.093042
C12	H37	1.093188
C13	H39	1.092193
C13	H40	1.092687
C13	H41	1.087703
C14	C15	1.506116
C14	H43	1.089885
C14	H42	1.091864
C15	C17	1.392725
C15	C16	1.389656
C16	C18	1.390643
C16	H44	1.082254
C17	H45	1.083235
C17	C19	1.385352
C18	C20	1.386712
C19	C20	1.386611
C19	H46	1.081979
C20	H47	1.082378
C21	C22	1.389619
C21	C23	1.387313
C22	C24	1.387525
C22	H48	1.082771
C23	H49	1.082571
C23	C25	1.388200
C24	C26	1.389226
C24	H50	1.082173
C25	H51	1.082047
C25	C26	1.387634
C26	H52	1.081716

Solvation input


CPCM Dielectric	-0.03066654Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1117.85709421	Eh
Nuclear Repulsion	2296.62289647	Eh
Electronic Energy	-3414.47999068	Eh
One Electron Energy	-6082.84238995	Eh
Two Electron Energy	2668.36239927	Eh
Potential Energy	-2230.64412432	Eh
Kinetic Energy	1112.78703010	Eh
Virial Ratio	2.00455619
Dispersion correction	-0.027373003	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.43111	30.77538	-0.65573
y	-0.85992	1.05309	0.19317
z	1.63451	-0.39456	1.23996
μ [Debye]			3.59895

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85709421	Eh
Final Single Point Energy	-1117.88446722
CPCM Dielectric	-0.03066654	Eh
Nuclear Repulsion	2296.62289647	Eh
Dispersion correction	-0.027373003	Eh

Report data

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