Phenothrin_RR_CONF76_water

Title:	Phenothrin_RR_CONF76_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417186
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_CONF76_water
O	0.435755	-2.838168	-1.190504
O	0.056333	-2.723851	1.007674
O	1.867972	1.979343	-0.920803
C	-2.959069	-3.039428	0.223632
C	-2.647353	-1.587210	0.301103
C	-1.759550	-2.502595	-0.541023
C	-4.102039	-3.503465	-0.647704
C	-2.779784	-3.894369	1.454147
C	-3.462038	-0.538984	-0.360435
C	-0.365153	-2.703801	-0.127605
C	-3.042554	0.706067	-0.605982
C	-3.937526	1.717082	-1.253958
C	-1.667438	1.196563	-0.274619
C	1.841846	-2.888692	-0.948872
C	2.386235	-1.583568	-0.438007
C	1.863823	-0.371655	-0.879513
C	3.438513	-1.583057	0.468694
C	2.396899	0.819023	-0.413613
C	3.976552	-0.382471	0.912528
C	3.463793	0.828846	0.476220
C	1.506930	3.001361	-0.083859
C	1.467905	4.270436	-0.647471
C	1.138397	2.805670	1.241914
C	1.058946	5.349292	0.122323
C	0.741788	3.898345	2.002096
C	0.699805	5.171947	1.452070
H	-2.173905	-1.283894	1.231027
H	-1.902604	-2.431882	-1.612852
H	-5.051040	-3.416375	-0.114890
H	-3.970215	-4.552764	-0.916966
H	-4.184930	-2.934946	-1.573598
H	-2.044368	-3.499931	2.151641
H	-2.484625	-4.911006	1.187071
H	-3.730452	-3.959436	1.988151
H	-4.474256	-0.806673	-0.649121
H	-4.070919	2.591280	-0.611585
H	-4.923126	1.310669	-1.480027
H	-3.500228	2.084893	-2.185904
H	-1.717403	2.058667	0.395424
H	-1.157821	1.540588	-1.178343
H	-1.039572	0.442260	0.197274
H	2.277122	-3.127668	-1.919904
H	2.092853	-3.704646	-0.267515
H	1.040867	-0.339208	-1.583629
H	3.839135	-2.521629	0.830784
H	4.801643	-0.388238	1.612633
H	3.888416	1.760671	0.827334
H	1.751292	4.410106	-1.683085
H	1.146524	1.819845	1.688093
H	1.028193	6.335075	-0.322942
H	0.456445	3.743303	3.034541
H	0.387283	6.016441	2.051516

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	1.427596
O1	C10	1.337633
O2	C10	1.211161
O3	C21	1.369433
O3	C18	1.372351
C4	C5	1.487315
C4	C8	1.509051
C4	C7	1.510277
C4	C6	1.520438
C5	C9	1.483281
C5	H27	1.086698
C5	C6	1.528169
C6	H28	1.083643
C6	C10	1.468244
C7	H29	1.091823
C7	H31	1.089663
C7	H30	1.091287
C8	H33	1.091787
C8	H34	1.092320
C8	H32	1.087619
C9	C11	1.336567
C9	H35	1.086086
C11	C13	1.497108
C11	C12	1.497665
C12	H38	1.093178
C12	H37	1.089810
C12	H36	1.093005
C13	H39	1.093013
C13	H41	1.088977
C13	H40	1.093060
C14	C15	1.503559
C14	H42	1.090632
C14	H43	1.092260
C15	C16	1.391609
C15	C17	1.389027
C16	C18	1.385261
C16	H44	1.083554
C17	H45	1.082832
C17	C19	1.388482
C18	C20	1.389303
C19	C20	1.385848
C19	H46	1.082107
C20	H47	1.082536
C21	C22	1.389148
C21	C23	1.389887
C22	C24	1.386997
C22	H48	1.082734
C23	C25	1.388925
C23	H49	1.082124
C24	H50	1.082116
C24	C26	1.388762
C25	C26	1.387931
C25	H51	1.082313
C26	H52	1.081747

Solvation input


CPCM Dielectric	-0.02928866Eh
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	-1117.85565355	Eh
Nuclear Repulsion	2309.80029118	Eh
Electronic Energy	-3427.65594473	Eh
One Electron Energy	-6109.61309319	Eh
Two Electron Energy	2681.95714847	Eh
Potential Energy	-2230.65108146	Eh
Kinetic Energy	1112.79542791	Eh
Virial Ratio	2.00454731
Dispersion correction	-0.027364509	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.55991	22.32989	-0.23002
y	-3.66614	3.80272	0.13658
z	0.96596	-1.37317	-0.40721
μ [Debye]			1.23841

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85565355	Eh
Final Single Point Energy	-1117.88301806
CPCM Dielectric	-0.02928866	Eh
Nuclear Repulsion	2309.80029118	Eh
Dispersion correction	-0.027364509	Eh

Report data

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