Phenothrin_RR_CONF98_water

Title:	Phenothrin_RR_CONF98_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410360
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_CONF98_water
O	0.100723	-2.189855	0.332247
O	-0.537775	-1.199511	-1.574917
O	3.272961	1.800227	0.793572
C	-2.349691	0.368323	0.507200
C	-3.173430	-0.566956	-0.309426
C	-1.928777	-1.091093	0.372459
C	-2.829947	0.768192	1.880735
C	-1.567011	1.454929	-0.186411
C	-4.511364	-1.031952	0.141178
C	-0.748963	-1.476772	-0.415825
C	-4.990429	-2.267992	-0.019080
C	-6.354594	-2.644373	0.471731
C	-4.223756	-3.372867	-0.678327
C	1.328229	-2.634790	-0.234535
C	2.474470	-1.706754	0.067109
C	2.293906	-0.348388	0.296666
C	3.760330	-2.241533	0.090206
C	3.400629	0.462331	0.521373
C	4.852653	-1.424216	0.332011
C	4.682837	-0.063707	0.542324
C	2.347871	2.562072	0.124475
C	1.719772	3.564296	0.850984
C	2.084901	2.397522	-1.230374
C	0.824807	4.412061	0.214098
C	1.177978	3.245311	-1.850321
C	0.545276	4.254485	-1.136360
H	-3.063747	-0.437361	-1.383940
H	-2.083994	-1.687223	1.264485
H	-3.350912	-0.039478	2.394627
H	-3.511656	1.618632	1.817135
H	-1.986948	1.068318	2.505723
H	-2.158847	2.371896	-0.207903
H	-1.314368	1.210568	-1.215759
H	-0.641228	1.676220	0.349183
H	-5.144561	-0.291904	0.623047
H	-6.986215	-2.991783	-0.349491
H	-6.860907	-1.811754	0.959619
H	-6.296973	-3.469856	1.186036
H	-3.995641	-4.165266	0.039679
H	-3.286514	-3.043368	-1.122915
H	-4.822637	-3.836362	-1.465766
H	1.231093	-2.778209	-1.312471
H	1.521137	-3.612701	0.205867
H	1.306099	0.094972	0.312649
H	3.904664	-3.302422	-0.073655
H	5.848309	-1.846937	0.355350
H	5.532692	0.580212	0.728175
H	1.935726	3.682300	1.905357
H	2.579737	1.624351	-1.804052
H	0.339241	5.194041	0.782944
H	0.971401	3.115738	-2.904657
H	-0.158502	4.911931	-1.628884

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	1.423369
O1	C10	1.337933
O2	C10	1.210359
O3	C18	1.371261
O3	C21	1.372549
C4	C7	1.509019
C4	C8	1.508110
C4	C5	1.490024
C4	C6	1.524867
C5	C9	1.486382
C5	H27	1.087844
C5	C6	1.512894
C6	H28	1.084054
C6	C10	1.470408
C7	H29	1.089872
C7	H31	1.091482
C7	H30	1.091797
C8	H34	1.092202
C8	H33	1.087703
C8	H32	1.091586
C9	H35	1.086650
C9	C11	1.335283
C11	C12	1.497833
C11	C13	1.497713
C12	H37	1.089790
C12	H38	1.093149
C12	H36	1.092723
C13	H40	1.088417
C13	H41	1.092495
C13	H39	1.093373
C14	C15	1.505360
C14	H42	1.091765
C14	H43	1.089714
C15	C16	1.389409
C15	C17	1.392824
C16	C18	1.390178
C16	H44	1.082860
C17	H45	1.083129
C17	C19	1.385513
C18	C20	1.386078
C19	C20	1.387103
C19	H46	1.081928
C20	H47	1.082324
C21	C23	1.389909
C21	C22	1.388084
C22	C24	1.387549
C22	H48	1.082711
C23	H49	1.082480
C23	C25	1.387656
C24	H50	1.082060
C24	C26	1.388058
C25	C26	1.388699
C25	H51	1.082168
C26	H52	1.081720

Solvation input


CPCM Dielectric	-0.02885110Eh
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	-1117.85560545	Eh
Nuclear Repulsion	2301.57895999	Eh
Electronic Energy	-3419.43456543	Eh
One Electron Energy	-6092.95669884	Eh
Two Electron Energy	2673.52213341	Eh
Potential Energy	-2230.64547086	Eh
Kinetic Energy	1112.78986541	Eh
Virial Ratio	2.00455229
Dispersion correction	-0.027560677	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.59495	28.01633	-0.57861
y	-5.79432	5.15245	-0.64187
z	1.90105	-1.31194	0.58911
μ [Debye]			2.65840

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85560545	Eh
Final Single Point Energy	-1117.88316613
CPCM Dielectric	-0.0288511	Eh
Nuclear Repulsion	2301.57895999	Eh
Dispersion correction	-0.027560677	Eh

Report data

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