Phenothrin_RR_CONF75_water

Title:	Phenothrin_RR_CONF75_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410370
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_CONF75_water
O	0.326552	-2.217920	-0.336712
O	-0.666311	-3.539267	-1.835385
O	2.705002	2.189549	-0.133733
C	-2.546810	-2.237202	0.932077
C	-2.107370	-0.914043	0.403222
C	-2.017083	-2.134680	-0.490935
C	-4.022651	-2.531305	1.044470
C	-1.724452	-2.907288	2.004640
C	-3.056067	0.181806	0.075111
C	-0.739113	-2.710347	-0.952843
C	-2.860282	1.081077	-0.893242
C	-3.832915	2.191161	-1.145949
C	-1.662226	1.070625	-1.790257
C	1.633413	-2.543145	-0.819429
C	2.557015	-1.468540	-0.326501
C	2.194440	-0.133476	-0.472319
C	3.776190	-1.788899	0.258249
C	3.033194	0.862692	0.000313
C	4.624697	-0.779394	0.692916
C	4.254141	0.552175	0.581433
C	1.450584	2.616286	0.224790
C	0.722476	2.026012	1.252306
C	0.948872	3.718854	-0.453428
C	-0.518347	2.547992	1.589485
C	-0.289362	4.235059	-0.097355
C	-1.030495	3.652218	0.921593
H	-1.149545	-0.574315	0.790766
H	-2.784542	-2.224272	-1.252158
H	-4.601413	-2.078306	0.239561
H	-4.418306	-2.158399	1.991264
H	-4.201606	-3.607473	1.014282
H	-0.673293	-2.627372	1.975973
H	-1.787449	-3.994152	1.924605
H	-2.107084	-2.628948	2.988343
H	-3.944688	0.268875	0.694071
H	-3.340035	3.164513	-1.075108
H	-4.663920	2.180476	-0.441065
H	-4.244537	2.128342	-2.156544
H	-1.966550	1.031941	-2.839516
H	-0.991095	0.234444	-1.604805
H	-1.088716	1.993608	-1.671014
H	1.632422	-2.576956	-1.910985
H	1.938366	-3.524395	-0.451097
H	1.256973	0.132910	-0.946437
H	4.061898	-2.826264	0.378668
H	5.574402	-1.031384	1.145635
H	4.902097	1.340579	0.942057
H	1.110763	1.173857	1.794733
H	1.524409	4.169161	-1.252201
H	-1.084868	2.084271	2.386419
H	-0.677557	5.094048	-0.628857
H	-1.998707	4.052310	1.191114

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	C10	1.325799
O1	C14	1.430620
O2	C10	1.212967
O3	C21	1.372664
O3	C18	1.373400
C4	C7	1.509051
C4	C8	1.508535
C4	C5	1.491156
C4	C6	1.521869
C5	H27	1.087674
C5	C6	1.515791
C5	C9	1.486125
C6	C10	1.475791
C6	H28	1.084657
C7	H30	1.091797
C7	H31	1.091363
C7	H29	1.089978
C8	H34	1.091582
C8	H33	1.091626
C8	H32	1.088168
C9	C11	1.335937
C9	H35	1.086434
C11	C12	1.497385
C11	C13	1.496691
C12	H36	1.093327
C12	H38	1.093015
C12	H37	1.089745
C13	H40	1.088121
C13	H39	1.093185
C13	H41	1.093174
C14	C15	1.500265
C14	H43	1.091566
C14	H42	1.092080
C15	C17	1.389586
C15	C16	1.391086
C16	H44	1.083787
C16	C18	1.385366
C17	H45	1.082708
C17	C19	1.388524
C18	C20	1.387383
C19	H46	1.081847
C19	C20	1.386656
C20	H47	1.082348
C21	C22	1.390810
C21	C23	1.388291
C22	H48	1.082202
C22	C24	1.387730
C23	H49	1.082616
C23	C25	1.387977
C24	C26	1.388413
C24	H50	1.082168
C25	H51	1.082151
C25	C26	1.388250
C26	H52	1.081735

Solvation input


CPCM Dielectric	-0.03034350Eh
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	-1117.85324952	Eh
Nuclear Repulsion	2371.81813444	Eh
Electronic Energy	-3489.67138396	Eh
One Electron Energy	-6232.53848114	Eh
Two Electron Energy	2742.86709718	Eh
Potential Energy	-2230.65852253	Eh
Kinetic Energy	1112.80527302	Eh
Virial Ratio	2.00453626
Dispersion correction	-0.030724516	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.17706	22.00146	-0.17559
y	-0.61177	1.26660	0.65482
z	3.21365	-2.15251	1.06114
μ [Debye]			3.20069

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85324952	Eh
Final Single Point Energy	-1117.88397403
CPCM Dielectric	-0.0303435	Eh
Nuclear Repulsion	2371.81813444	Eh
Dispersion correction	-0.030724516	Eh

Report data

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