Phenothrin_RR_CONF15_water

Title:	Phenothrin_RR_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410439
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_CONF15_water
O	0.420206	-2.376564	-1.148876
O	0.258129	-2.194137	1.072947
O	2.635138	2.099625	-0.237610
C	-2.824736	-2.280577	0.536694
C	-2.404708	-0.849531	0.598917
C	-1.659225	-1.799866	-0.315337
C	-4.065268	-2.636360	-0.247385
C	-2.606861	-3.169420	1.734954
C	-3.264668	0.236461	0.065490
C	-0.258201	-2.139008	-0.020290
C	-2.987499	1.095905	-0.918796
C	-3.978644	2.144117	-1.325404
C	-1.709546	1.121687	-1.698808
C	1.804193	-2.694773	-1.046172
C	2.657652	-1.548204	-0.575306
C	2.223894	-0.232524	-0.653186
C	3.928176	-1.822226	-0.076115
C	3.037157	0.788384	-0.180601
C	4.748967	-0.788831	0.346664
C	4.303263	0.525372	0.315442
C	1.399504	2.467453	0.228544
C	0.699636	1.749167	1.192494
C	0.884372	3.653766	-0.279116
C	-0.522639	2.232902	1.639557
C	-0.335213	4.125614	0.183436
C	-1.048028	3.417229	1.141418
H	-1.860037	-0.591548	1.505945
H	-1.880937	-1.717988	-1.372779
H	-4.956134	-2.532858	0.375104
H	-4.019599	-3.672538	-0.587143
H	-4.197077	-2.003981	-1.124908
H	-3.503343	-3.159916	2.357996
H	-1.775669	-2.854514	2.360765
H	-2.431633	-4.203611	1.432411
H	-4.224503	0.337283	0.566905
H	-3.568207	3.144671	-1.163798
H	-4.914907	2.067433	-0.773230
H	-4.207326	2.073522	-2.391851
H	-1.874968	0.772997	-2.721988
H	-0.919879	0.516381	-1.262477
H	-1.338167	2.145479	-1.780577
H	2.093407	-2.988484	-2.055492
H	1.951601	-3.563690	-0.401014
H	1.252261	0.010637	-1.064987
H	4.273591	-2.846950	-0.013692
H	5.736949	-1.007520	0.729641
H	4.928940	1.333320	0.671981
H	1.089070	0.825876	1.601321
H	1.439410	4.204489	-1.028088
H	-1.065118	1.671705	2.389383
H	-0.730926	5.050401	-0.215553
H	-2.001955	3.783703	1.495983

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	1.423807
O1	C10	1.338049
O2	C10	1.210290
O3	C21	1.370908
O3	C18	1.372670
C4	C5	1.492712
C4	C8	1.507759
C4	C6	1.521662
C4	C7	1.510060
C5	C9	1.484404
C5	H27	1.089000
C5	C6	1.514841
C6	H28	1.083533
C6	C10	1.471373
C7	H30	1.091415
C7	H29	1.091718
C7	H31	1.089644
C8	H32	1.091765
C8	H34	1.091690
C8	H33	1.087054
C9	C11	1.335772
C9	H35	1.087596
C11	C12	1.498815
C11	C13	1.497414
C12	H36	1.093473
C12	H38	1.092972
C12	H37	1.089663
C13	H40	1.086441
C13	H39	1.093548
C13	H41	1.092135
C14	H42	1.090247
C14	H43	1.092234
C14	C15	1.504901
C15	C17	1.392304
C15	C16	1.387525
C16	H44	1.082949
C16	C18	1.388159
C17	H45	1.083175
C17	C19	1.385765
C18	C20	1.385012
C19	H46	1.081945
C19	C20	1.388077
C20	H47	1.082299
C21	C22	1.391025
C21	C23	1.389395
C22	H48	1.082250
C22	C24	1.388460
C23	H49	1.082738
C23	C25	1.387077
C24	C26	1.388095
C24	H50	1.082342
C25	H51	1.082133
C25	C26	1.388396
C26	H52	1.081664

Solvation input


CPCM Dielectric	-0.02948058Eh
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	-1117.85493704	Eh
Nuclear Repulsion	2393.50148429	Eh
Electronic Energy	-3511.35642133	Eh
One Electron Energy	-6276.95111975	Eh
Two Electron Energy	2765.59469842	Eh
Potential Energy	-2230.65816349	Eh
Kinetic Energy	1112.80322644	Eh
Virial Ratio	2.00453963
Dispersion correction	-0.031409854	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.16766	24.37898	-0.78868
y	-3.07434	2.65856	-0.41579
z	-2.34062	1.43329	-0.90733
μ [Debye]			3.23332

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85493704	Eh
Final Single Point Energy	-1117.8863469
CPCM Dielectric	-0.02948058	Eh
Nuclear Repulsion	2393.50148429	Eh
Dispersion correction	-0.031409854	Eh

Report data

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