Phenothrin_RR_CONF174_water

Title:	Phenothrin_RR_CONF174_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417251
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_CONF174_water
O	0.130528	-2.041182	-1.656134
O	-0.623790	-0.058173	-0.948994
O	3.930677	1.816966	0.597213
C	-2.335685	-2.036206	0.852789
C	-3.199722	-1.352643	-0.164274
C	-1.935897	-2.035058	-0.616833
C	-2.777522	-3.365816	1.409613
C	-1.582043	-1.193207	1.850987
C	-4.509209	-1.910036	-0.587768
C	-0.775700	-1.252384	-1.075703
C	-5.694388	-1.520782	-0.111037
C	-6.971996	-2.119881	-0.613682
C	-5.855747	-0.472757	0.946400
C	1.377732	-1.453182	-2.043995
C	2.203586	-1.083279	-0.844159
C	2.678900	0.212668	-0.702943
C	2.485016	-2.034527	0.133770
C	3.413610	0.558626	0.424177
C	3.231497	-1.680551	1.246162
C	3.692357	-0.380525	1.404303
C	3.183669	2.928037	0.300795
C	3.890442	4.058814	-0.087928
C	1.800126	2.968814	0.430691
C	3.206895	5.236893	-0.349091
C	1.129883	4.152619	0.154329
C	1.824153	5.289619	-0.235854
H	-3.141283	-0.268281	-0.135187
H	-2.055216	-2.991689	-1.114891
H	-3.483873	-3.218858	2.229432
H	-1.923968	-3.919773	1.804627
H	-3.262750	-3.992881	0.662399
H	-1.370569	-0.187679	1.492852
H	-0.634307	-1.661063	2.125740
H	-2.174201	-1.093369	2.762632
H	-4.488780	-2.690853	-1.342878
H	-7.624729	-1.351533	-1.036115
H	-7.532874	-2.585612	0.200568
H	-6.799318	-2.874297	-1.380893
H	-6.439617	-0.862933	1.783722
H	-6.410410	0.386898	0.561273
H	-4.908319	-0.111291	1.343030
H	1.214493	-0.591902	-2.694052
H	1.870512	-2.226570	-2.631963
H	2.462476	0.948195	-1.468460
H	2.124820	-3.050224	0.028747
H	3.451807	-2.418437	2.006048
H	4.265893	-0.099169	2.278137
H	4.968121	4.014882	-0.181616
H	1.239709	2.096274	0.741521
H	3.762126	6.115342	-0.650801
H	0.052729	4.181914	0.253209
H	1.292974	6.207814	-0.447460

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	1.432375
O1	C10	1.334298
O2	C10	1.210484
O3	C18	1.371393
O3	C21	1.371263
C4	C7	1.507692
C4	C6	1.523030
C4	C5	1.499412
C4	C8	1.508318
C5	H27	1.086325
C5	C6	1.505906
C5	C9	1.484854
C6	H28	1.085100
C6	C10	1.472820
C7	H29	1.092077
C7	H31	1.089489
C7	H30	1.091540
C8	H34	1.091657
C8	H32	1.088149
C8	H33	1.092054
C9	C11	1.335455
C9	H35	1.086409
C11	C13	1.497520
C11	C12	1.497950
C12	H37	1.092928
C12	H38	1.089759
C12	H36	1.093100
C13	H41	1.088849
C13	H39	1.092817
C13	H40	1.093152
C14	H43	1.089343
C14	H42	1.091341
C14	C15	1.502821
C15	C16	1.387568
C15	C17	1.392990
C16	C18	1.389203
C16	H44	1.083446
C17	H45	1.082779
C17	C19	1.385622
C18	C20	1.385767
C19	H46	1.081868
C19	C20	1.388333
C20	H47	1.082447
C21	C22	1.388989
C21	C23	1.390226
C22	C24	1.386836
C22	H48	1.082635
C23	C25	1.388163
C23	H49	1.082593
C24	H50	1.082120
C24	C26	1.388372
C25	H51	1.082080
C25	C26	1.388172
C26	H52	1.081670

Solvation input


CPCM Dielectric	-0.02942075Eh
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	-1117.85532485	Eh
Nuclear Repulsion	2232.39908237	Eh
Electronic Energy	-3350.25440722	Eh
One Electron Energy	-5954.91887504	Eh
Two Electron Energy	2604.66446782	Eh
Potential Energy	-2230.66020179	Eh
Kinetic Energy	1112.80487694	Eh
Virial Ratio	2.00453848
Dispersion correction	-0.024927846	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.35961	32.59503	-0.76458
y	-11.58559	10.49436	-1.09123
z	7.00896	-6.93455	0.07441
μ [Debye]			3.39204

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85532485	Eh
Final Single Point Energy	-1117.88025269
CPCM Dielectric	-0.02942075	Eh
Nuclear Repulsion	2232.39908237	Eh
Dispersion correction	-0.024927846	Eh

Report data

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