Phenothrin_RS_CONF36_water

Title:	Phenothrin_RS_CONF36_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409937
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_RS_CONF36_water
O	-1.989264	1.142955	-0.316255
O	-1.568992	1.240292	1.871196
O	3.043009	0.889365	-0.324204
C	-3.412416	-1.519195	0.393380
C	-2.094298	-1.803069	-0.245981
C	-2.168237	-0.844627	0.947540
C	-3.990629	-2.596853	1.279906
C	-4.478364	-0.726863	-0.321585
C	-1.763716	-1.390900	-1.628611
C	-1.890958	0.599144	0.892735
C	-0.619601	-1.668167	-2.261971
C	-0.411439	-1.267370	-3.690891
C	0.541228	-2.376283	-1.635904
C	-1.602762	2.505716	-0.472396
C	-0.128781	2.717802	-0.258838
C	0.781430	1.685965	-0.445963
C	0.328912	3.975421	0.122876
C	2.126542	1.904480	-0.184432
C	1.682720	4.193476	0.324529
C	2.592188	3.153100	0.192012
C	2.871418	-0.281594	0.367086
C	3.639105	-1.357959	-0.063049
C	2.016555	-0.418210	1.455243
C	3.537584	-2.577191	0.587845
C	1.922117	-1.649297	2.091909
C	2.673551	-2.734199	1.664397
H	-1.651581	-2.748808	0.050043
H	-1.819819	-1.262298	1.885133
H	-4.581132	-3.299447	0.688680
H	-4.646529	-2.168925	2.040320
H	-3.211572	-3.164250	1.790068
H	-4.101073	0.046133	-0.985226
H	-5.137976	-0.245329	0.402323
H	-5.091372	-1.400720	-0.922925
H	-2.530337	-0.863943	-2.186655
H	-0.189692	-2.137406	-4.314631
H	0.445299	-0.595212	-3.785617
H	-1.283074	-0.765156	-4.110158
H	0.689624	-3.358942	-2.092339
H	0.439446	-2.517853	-0.561268
H	1.463206	-1.818681	-1.811552
H	-2.181632	3.152563	0.190032
H	-1.881013	2.753344	-1.496837
H	0.453624	0.702378	-0.764055
H	-0.376878	4.783233	0.272437
H	2.032831	5.173884	0.618931
H	3.645877	3.307946	0.384861
H	4.305285	-1.239309	-0.908291
H	1.421750	0.410312	1.815599
H	4.135507	-3.411116	0.244153
H	1.251880	-1.751299	2.935588
H	2.590520	-3.688871	2.165941

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	1.425090
O1	C10	1.329305
O2	C10	1.213309
O3	C18	1.374739
O3	C21	1.370573
C4	C7	1.510498
C4	C5	1.492247
C4	C6	1.519907
C4	C8	1.508380
C5	H27	1.085380
C5	C9	1.480146
C5	C6	1.532505
C6	C10	1.471177
C6	H28	1.083939
C7	H30	1.091584
C7	H29	1.091733
C7	H31	1.090474
C8	H32	1.086412
C8	H33	1.091332
C8	H34	1.091546
C9	H35	1.084806
C9	C11	1.336795
C11	C12	1.498593
C11	C13	1.496968
C12	H36	1.093246
C12	H38	1.089840
C12	H37	1.093055
C13	H41	1.091703
C13	H40	1.088689
C13	H39	1.093606
C14	C15	1.504396
C14	H42	1.091931
C14	H43	1.090056
C15	C16	1.388592
C15	C17	1.391687
C16	C18	1.387614
C16	H44	1.084473
C17	C19	1.386004
C17	H45	1.083083
C18	C20	1.384770
C19	H46	1.081873
C19	C20	1.388191
C20	H47	1.082326
C21	C23	1.390518
C21	C22	1.390295
C22	H48	1.082732
C22	C24	1.385820
C23	H49	1.081711
C23	C25	1.389186
C24	H50	1.082158
C24	C26	1.389305
C25	H51	1.082320
C25	C26	1.387239
C26	H52	1.081591

Solvation input


CPCM Dielectric	-0.03083612Eh
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	-1117.85092342	Eh
Nuclear Repulsion	2407.25755785	Eh
Electronic Energy	-3525.10848127	Eh
One Electron Energy	-6304.37239528	Eh
Two Electron Energy	2779.26391400	Eh
Potential Energy	-2230.65718935	Eh
Kinetic Energy	1112.80626593	Eh
Virial Ratio	2.00453328
Dispersion correction	-0.030877982	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.95559	14.13403	-0.82156
y	-15.50802	14.92812	-0.57990
z	-7.94767	7.00116	-0.94651
μ [Debye]			3.51019

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85092342	Eh
Final Single Point Energy	-1117.8818014
CPCM Dielectric	-0.03083612	Eh
Nuclear Repulsion	2407.25755785	Eh
Dispersion correction	-0.030877982	Eh

Report data

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