Phenothrin_RR_CONF20_water

Title:	Phenothrin_RR_CONF20_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417236
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_CONF20_water
O	0.424109	-2.384490	-1.114195
O	0.245665	-2.160133	1.102999
O	2.622746	2.103728	-0.220808
C	-2.832689	-2.252078	0.550414
C	-2.411676	-0.820723	0.583820
C	-1.661008	-1.791770	-0.305390
C	-4.069595	-2.623764	-0.232347
C	-2.622620	-3.115852	1.768199
C	-3.267513	0.252171	0.017216
C	-0.262745	-2.127336	0.004978
C	-2.972034	1.098905	-0.972713
C	-3.958814	2.133323	-1.421988
C	-1.675562	1.117750	-1.721591
C	1.806839	-2.703535	-0.997869
C	2.666326	-1.544058	-0.569573
C	2.214834	-0.233491	-0.620900
C	3.964525	-1.803845	-0.137697
C	3.039580	0.796545	-0.187835
C	4.793768	-0.762044	0.244942
C	4.332550	0.547287	0.240697
C	1.383671	2.449428	0.254762
C	0.720648	1.734566	1.246953
C	0.826643	3.607668	-0.271407
C	-0.508414	2.192434	1.702105
C	-0.399111	4.055137	0.199997
C	-1.076117	3.348836	1.184716
H	-1.871642	-0.541658	1.487458
H	-1.877393	-1.730473	-1.365296
H	-4.963949	-2.502015	0.382427
H	-4.024645	-3.668549	-0.545268
H	-4.194106	-2.012990	-1.126624
H	-2.439014	-4.154876	1.487505
H	-3.525921	-3.098362	2.381138
H	-1.799602	-2.784238	2.396285
H	-4.240154	0.353209	0.493128
H	-4.908224	2.060460	-0.892240
H	-4.159713	2.042495	-2.492513
H	-3.557964	3.138891	-1.267742
H	-1.316371	2.143083	-1.829789
H	-1.809264	0.730451	-2.735650
H	-0.890234	0.539522	-1.242909
H	2.096548	-3.037577	-1.995252
H	1.950988	-3.547845	-0.319166
H	1.223972	0.001440	-0.988020
H	4.325695	-2.824063	-0.096448
H	5.802615	-0.970124	0.575506
H	4.967124	1.360674	0.567319
H	1.145488	0.835599	1.674180
H	1.352269	4.156483	-1.042465
H	-1.021999	1.634068	2.474128
H	-0.827677	4.958477	-0.213733
H	-2.035061	3.695277	1.545720

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	1.423820
O1	C10	1.338075
O2	C10	1.210457
O3	C18	1.372430
O3	C21	1.371489
C4	C5	1.492362
C4	C8	1.507725
C4	C6	1.522209
C4	C7	1.510232
C5	C9	1.484789
C5	H27	1.089071
C5	C6	1.515628
C6	H28	1.083504
C6	C10	1.471079
C7	H30	1.091566
C7	H29	1.092080
C7	H31	1.090082
C8	H33	1.091766
C8	H32	1.091820
C8	H34	1.087115
C9	C11	1.335749
C9	H35	1.087535
C11	C12	1.498534
C11	C13	1.497335
C12	H38	1.093453
C12	H37	1.092993
C12	H36	1.089643
C13	H41	1.086381
C13	H40	1.093706
C13	H39	1.091803
C14	H42	1.091003
C14	H43	1.092829
C14	C15	1.505504
C15	C17	1.392597
C15	C16	1.387107
C16	H44	1.082487
C16	C18	1.388786
C17	H45	1.083047
C17	C19	1.385426
C18	C20	1.384753
C19	H46	1.081824
C19	C20	1.388196
C20	H47	1.082111
C21	C22	1.391068
C21	C23	1.388760
C22	H48	1.082199
C22	C24	1.388308
C23	H49	1.082595
C23	C25	1.387416
C24	C26	1.388252
C24	H50	1.082387
C25	H51	1.082065
C25	C26	1.388117
C26	H52	1.081628

Solvation input


CPCM Dielectric	-0.02957106Eh
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	-1117.85482451	Eh
Nuclear Repulsion	2395.36726229	Eh
Electronic Energy	-3513.22208679	Eh
One Electron Energy	-6280.70468444	Eh
Two Electron Energy	2767.48259764	Eh
Potential Energy	-2230.65404883	Eh
Kinetic Energy	1112.79922432	Eh
Virial Ratio	2.00454314
Dispersion correction	-0.031484268	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.06009	24.26786	-0.79223
y	-3.08778	2.65903	-0.42874
z	-2.54635	1.62717	-0.91919
μ [Debye]			3.27128

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85482451	Eh
Final Single Point Energy	-1117.88630877
CPCM Dielectric	-0.02957106	Eh
Nuclear Repulsion	2395.36726229	Eh
Dispersion correction	-0.031484268	Eh

Report data

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