Phenothrin_RR_CONF1_water

Title:	Phenothrin_RR_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417280
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_CONF1_water
O	0.712454	-2.337882	-1.187172
O	0.247135	-2.142471	0.991751
O	3.036167	2.042525	-0.179315
C	-2.716688	-2.190712	-0.126024
C	-2.330579	-0.785943	0.217984
C	-1.413925	-1.607662	-0.656047
C	-3.791068	-2.418214	-1.160361
C	-2.714755	-3.229477	0.966239
C	-3.014141	0.392976	-0.370977
C	-0.097758	-2.045527	-0.163939
C	-3.999041	1.073514	0.220677
C	-4.605413	2.282171	-0.423002
C	-4.560334	0.715766	1.561989
C	2.049294	-2.732278	-0.896834
C	2.889514	-1.615836	-0.339780
C	2.555659	-0.285746	-0.553960
C	4.040765	-1.929226	0.376715
C	3.342758	0.717001	-0.004000
C	4.844607	-0.916808	0.876945
C	4.494516	0.415035	0.705340
C	1.731333	2.458032	-0.077615
C	1.348170	3.513962	-0.892360
C	0.835244	1.900813	0.829175
C	0.058455	4.018342	-0.797497
C	-0.452600	2.411406	0.906277
C	-0.850049	3.466920	0.095110
H	-1.983458	-0.661286	1.240448
H	-1.431097	-1.367579	-1.713634
H	-3.705845	-3.419214	-1.587289
H	-3.740583	-1.702070	-1.980210
H	-4.781032	-2.334812	-0.706756
H	-2.015473	-3.009435	1.769765
H	-2.477928	-4.218956	0.570036
H	-3.710394	-3.286116	1.410866
H	-2.671588	0.722622	-1.347631
H	-4.145871	2.510044	-1.384586
H	-4.499427	3.160897	0.218903
H	-5.678086	2.145698	-0.582593
H	-4.167463	-0.219104	1.958892
H	-5.647966	0.624025	1.510037
H	-4.354444	1.503814	2.291294
H	2.451145	-3.064727	-1.854584
H	2.062207	-3.591562	-0.222389
H	1.678269	-0.020741	-1.131081
H	4.305018	-2.965647	0.547250
H	5.740845	-1.164431	1.430165
H	5.103267	1.207706	1.120566
H	2.056404	3.939940	-1.591745
H	1.126677	1.079734	1.471691
H	-0.235336	4.843276	-1.433226
H	-1.149217	1.977686	1.611940
H	-1.857374	3.856693	0.161032

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	1.337505
O1	C14	1.423722
O2	C10	1.209946
O3	C18	1.371768
O3	C21	1.373164
C4	C5	1.496929
C4	C8	1.507340
C4	C6	1.522519
C4	C7	1.508609
C5	H27	1.086952
C5	C6	1.509770
C5	C9	1.484581
C6	H28	1.084631
C6	C10	1.471799
C7	H29	1.091573
C7	H31	1.092127
C7	H30	1.089754
C8	H34	1.091878
C8	H33	1.091848
C8	H32	1.087689
C9	H35	1.086215
C9	C11	1.335371
C11	C13	1.497381
C11	C12	1.497619
C12	H37	1.093359
C12	H36	1.089839
C12	H38	1.093033
C13	H39	1.088973
C13	H41	1.093296
C13	H40	1.092730
C14	H42	1.090546
C14	H43	1.092434
C14	C15	1.504235
C15	C16	1.387974
C15	C17	1.391746
C16	H44	1.083102
C16	C18	1.388338
C17	H45	1.083088
C17	C19	1.386139
C18	C20	1.385963
C19	H46	1.081948
C19	C20	1.387738
C20	H47	1.082274
C21	C22	1.387664
C21	C23	1.391308
C22	C24	1.388079
C22	H48	1.082678
C23	H49	1.082557
C23	C25	1.387513
C24	C26	1.387874
C24	H50	1.082119
C25	C26	1.389269
C25	H51	1.082289
C26	H52	1.082115

Solvation input


CPCM Dielectric	-0.03037884Eh
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	-1117.85582706	Eh
Nuclear Repulsion	2340.46688831	Eh
Electronic Energy	-3458.32271537	Eh
One Electron Energy	-6170.94181574	Eh
Two Electron Energy	2712.61910037	Eh
Potential Energy	-2230.65767982	Eh
Kinetic Energy	1112.80185276	Eh
Virial Ratio	2.00454167
Dispersion correction	-0.028635631	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.69816	30.64506	-1.05311
y	-3.33590	2.92492	-0.41098
z	1.70861	-2.42378	-0.71517
μ [Debye]			3.40013

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85582706	Eh
Final Single Point Energy	-1117.88446269
CPCM Dielectric	-0.03037884	Eh
Nuclear Repulsion	2340.46688831	Eh
Dispersion correction	-0.028635631	Eh

Report data

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