Phenothrin_RS_CONF95_water

Title:	Phenothrin_RS_CONF95_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409891
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_CONF95_water
O	-2.197349	2.113016	0.199845
O	-2.361456	0.618237	-1.449777
O	2.795518	1.178387	0.959613
C	-4.507543	-0.757853	0.344844
C	-3.206047	-1.353106	0.745880
C	-3.355616	0.172883	0.689312
C	-5.614749	-0.777571	1.372291
C	-5.025474	-0.884647	-1.066202
C	-2.323161	-2.085716	-0.193108
C	-2.610764	0.946659	-0.312033
C	-1.008483	-2.238822	-0.014907
C	-0.167799	-2.990564	-0.999336
C	-0.270722	-1.632261	1.139367
C	-1.427597	2.967585	-0.648992
C	-0.048233	2.435689	-0.920327
C	0.752103	1.993912	0.129396
C	0.449839	2.408867	-2.216701
C	2.038469	1.545473	-0.124469
C	1.745781	1.972297	-2.456589
C	2.552252	1.541075	-1.415635
C	3.547776	0.032729	0.932549
C	3.200237	-1.087393	0.186535
C	4.670152	0.014452	1.750685
C	3.988929	-2.226736	0.267197
C	5.444271	-1.133856	1.825516
C	5.111858	-2.258823	1.082423
H	-3.160157	-1.704611	1.773489
H	-3.434292	0.663666	1.652096
H	-6.320034	0.038280	1.203870
H	-5.229396	-0.682499	2.388164
H	-6.171131	-1.714966	1.313776
H	-5.631590	-1.788872	-1.147300
H	-4.250469	-0.944684	-1.824363
H	-5.668504	-0.038247	-1.313287
H	-2.783566	-2.529951	-1.070315
H	0.601045	-2.341362	-1.427450
H	-0.759260	-3.395364	-1.820394
H	0.360733	-3.817614	-0.518861
H	0.505948	-2.304555	1.508726
H	-0.919733	-1.377571	1.975945
H	0.234175	-0.713094	0.828932
H	-1.368391	3.908593	-0.102101
H	-1.957091	3.162297	-1.583712
H	0.384352	2.002961	1.148734
H	-0.172581	2.734364	-3.040700
H	2.133710	1.963907	-3.466547
H	3.563502	1.207437	-1.610092
H	2.323425	-1.088747	-0.447586
H	4.930528	0.892255	2.328479
H	3.712257	-3.097859	-0.312321
H	6.316725	-1.143113	2.465549
H	5.719955	-3.151429	1.140095

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	1.339149
O1	C14	1.429451
O2	C10	1.210156
O3	C18	1.372264
O3	C21	1.370823
C4	C6	1.520481
C4	C5	1.486287
C4	C7	1.510610
C4	C8	1.508436
C5	H27	1.087034
C5	C9	1.482533
C5	C6	1.534345
C6	H28	1.083518
C6	C10	1.468409
C7	H31	1.091648
C7	H29	1.091515
C7	H30	1.090657
C8	H33	1.085839
C8	H32	1.091593
C8	H34	1.091298
C9	C11	1.335506
C9	H35	1.085730
C11	C12	1.496986
C11	C13	1.498184
C12	H36	1.093557
C12	H38	1.092801
C12	H37	1.089874
C13	H40	1.089011
C13	H41	1.093690
C13	H39	1.091614
C14	H42	1.089996
C14	H43	1.091778
C14	C15	1.503057
C15	C17	1.389021
C15	C16	1.391985
C16	C18	1.385743
C16	H44	1.083685
C17	C19	1.388382
C17	H45	1.082742
C18	C20	1.389641
C19	H46	1.081931
C19	C20	1.385617
C20	H47	1.082476
C21	C23	1.389031
C21	C22	1.389962
C22	C24	1.388036
C22	H48	1.082086
C23	H49	1.082672
C23	C25	1.386893
C24	H50	1.082240
C24	C26	1.388017
C25	H51	1.082083
C25	C26	1.388610
C26	H52	1.081598

Solvation input


CPCM Dielectric	-0.03208344Eh
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	-1117.85299631	Eh
Nuclear Repulsion	2328.66253693	Eh
Electronic Energy	-3446.51553325	Eh
One Electron Energy	-6147.55309815	Eh
Two Electron Energy	2701.03756490	Eh
Potential Energy	-2230.65935987	Eh
Kinetic Energy	1112.80636356	Eh
Virial Ratio	2.00453505
Dispersion correction	-0.028520225	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.14369	16.06923	-0.07446
y	-14.70445	14.63203	-0.07242
z	0.27493	0.20150	0.47643
μ [Debye]			1.23943

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85299631	Eh
Final Single Point Energy	-1117.88151654
CPCM Dielectric	-0.03208344	Eh
Nuclear Repulsion	2328.66253693	Eh
Dispersion correction	-0.028520225	Eh

Report data

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