Phenothrin_RR_CONF278_octanol

Title:	Phenothrin_RR_CONF278_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410596
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_CONF278_octanol
O	0.251214	-1.806933	-1.294218
O	-0.008154	-3.107480	0.504833
O	3.184179	2.352029	0.361684
C	-3.018084	-3.059769	-0.385512
C	-2.805845	-2.104193	0.740028
C	-1.903461	-2.025512	-0.473642
C	-4.176305	-2.830263	-1.326796
C	-2.701885	-4.521553	-0.185585
C	-3.771695	-1.014340	1.034797
C	-0.481188	-2.388351	-0.343792
C	-3.474035	0.273295	1.228052
C	-4.544690	1.281701	1.514429
C	-2.085046	0.831810	1.164126
C	1.669403	-2.024339	-1.277608
C	2.348025	-1.173419	-0.241725
C	2.419299	0.203731	-0.435460
C	2.903148	-1.739401	0.899711
C	3.035141	1.003403	0.517559
C	3.529377	-0.931645	1.838218
C	3.592221	0.440811	1.658343
C	2.209464	3.096423	-0.245041
C	2.624984	4.085300	-1.124662
C	0.860519	2.926674	0.044657
C	1.681403	4.912713	-1.718094
C	-0.071983	3.754035	-0.564199
C	0.330544	4.746993	-1.447785
H	-2.327625	-2.546010	1.612132
H	-2.099366	-1.208647	-1.159107
H	-4.379606	-1.771909	-1.493391
H	-5.087466	-3.286395	-0.933531
H	-3.975587	-3.284933	-2.299149
H	-1.939549	-4.698844	0.569557
H	-2.368259	-4.983914	-1.116913
H	-3.603558	-5.048487	0.134452
H	-4.813229	-1.315059	1.117972
H	-4.379864	1.768125	2.479343
H	-5.539793	0.836958	1.526675
H	-4.540810	2.077594	0.764366
H	-1.311209	0.068431	1.115017
H	-1.883241	1.452834	2.040943
H	-1.972292	1.482682	0.292132
H	1.997636	-1.745576	-2.278470
H	1.897567	-3.081576	-1.133506
H	2.005701	0.641255	-1.336897
H	2.853686	-2.809625	1.054153
H	3.964227	-1.371747	2.726155
H	4.074031	1.073704	2.393064
H	3.678883	4.208172	-1.340621
H	0.532985	2.165561	0.741888
H	2.008435	5.684358	-2.403088
H	-1.122380	3.623165	-0.336683
H	-0.402509	5.390330	-1.916727

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	1.434852
O1	C10	1.333330
O2	C10	1.208748
O3	C21	1.368323
O3	C18	1.365760
C4	C8	1.508895
C4	C5	1.491647
C4	C6	1.523102
C4	C7	1.510021
C5	H27	1.088330
C5	C6	1.514425
C5	C9	1.485777
C6	C10	1.473558
C6	H28	1.084209
C7	H31	1.092009
C7	H29	1.090504
C7	H30	1.092212
C8	H34	1.092290
C8	H32	1.087579
C8	H33	1.091996
C9	H35	1.087264
C9	C11	1.335647
C11	C13	1.498438
C11	C12	1.498398
C12	H36	1.093085
C12	H37	1.090035
C12	H38	1.093643
C13	H40	1.093254
C13	H41	1.093948
C13	H39	1.088110
C14	H42	1.089574
C14	H43	1.091134
C14	C15	1.502547
C15	C16	1.392536
C15	C17	1.389739
C16	H44	1.084011
C16	C18	1.388158
C17	C19	1.387598
C17	H45	1.082441
C18	C20	1.388609
C19	C20	1.385619
C19	H46	1.082228
C20	H47	1.082825
C21	C23	1.390105
C21	C22	1.387180
C22	H48	1.082792
C22	C24	1.388207
C23	H49	1.082914
C23	C25	1.387369
C24	H50	1.082406
C24	C26	1.387570
C25	C26	1.388783
C25	H51	1.082693
C26	H52	1.082200

Solvation input


CPCM Dielectric	-0.02395521Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1117.86839835	Eh
Nuclear Repulsion	2283.60663151	Eh
Electronic Energy	-3401.47502985	Eh
One Electron Energy	-6056.61071082	Eh
Two Electron Energy	2655.13568097	Eh
Potential Energy	-2230.67069935	Eh
Kinetic Energy	1112.80230100	Eh
Virial Ratio	2.00455256
Dispersion correction	-0.026185505	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.17673	26.41611	-0.76062
y	-6.11217	6.67104	0.55887
z	0.45363	-1.27748	-0.82385
μ [Debye]			3.18447

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86839835	Eh
Final Single Point Energy	-1117.89458385
CPCM Dielectric	-0.02395521	Eh
Nuclear Repulsion	2283.60663151	Eh
Dispersion correction	-0.026185505	Eh

Report data

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