Phenothrin_RR_CONF137_octanol

Title:	Phenothrin_RR_CONF137_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410656
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_CONF137_octanol
O	0.264759	-1.293136	1.778028
O	-0.196124	-2.465232	-0.066315
O	3.744101	1.850626	-0.454396
C	-2.347331	-0.173358	-0.405048
C	-3.006987	-1.436435	0.061455
C	-1.797946	-0.910077	0.805649
C	-3.003296	1.155723	-0.119625
C	-1.610475	-0.196803	-1.721199
C	-4.318902	-1.448005	0.742411
C	-0.521297	-1.645837	0.759246
C	-5.391365	-2.156552	0.374776
C	-6.659170	-2.104604	1.173507
C	-5.444064	-3.055584	-0.822841
C	1.559275	-1.892426	1.853445
C	2.498391	-1.355994	0.810193
C	2.639053	0.018354	0.646754
C	3.256019	-2.223547	0.032884
C	3.532862	0.508873	-0.294718
C	4.160283	-1.720177	-0.891543
C	4.298767	-0.352539	-1.068082
C	2.679701	2.708801	-0.491934
C	2.824357	3.929231	0.152717
C	1.517221	2.410608	-1.193031
C	1.797809	4.860887	0.089003
C	0.495783	3.348325	-1.240380
C	0.628658	4.574539	-0.602138
H	-2.795843	-2.296868	-0.564971
H	-1.994999	-0.422975	1.754648
H	-3.766533	1.374908	-0.869318
H	-2.265684	1.960545	-0.153987
H	-3.480866	1.193121	0.858870
H	-0.772630	0.503923	-1.716186
H	-2.286586	0.109176	-2.522335
H	-1.224303	-1.179469	-1.982368
H	-4.404818	-0.824019	1.627656
H	-6.949477	-3.102616	1.513477
H	-7.490779	-1.731868	0.569331
H	-6.568615	-1.465196	2.051782
H	-6.335238	-2.844727	-1.419150
H	-5.519951	-4.103541	-0.519437
H	-4.582327	-2.962044	-1.480872
H	1.488161	-2.980146	1.792389
H	1.916562	-1.641135	2.852470
H	2.063321	0.703364	1.258867
H	3.140780	-3.293785	0.151520
H	4.750351	-2.397990	-1.494699
H	4.993991	0.046445	-1.795935
H	3.736004	4.148454	0.694555
H	1.407555	1.463012	-1.705946
H	1.913966	5.813301	0.590100
H	-0.407749	3.118269	-1.790630
H	-0.171452	5.301695	-0.646606

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	1.428498
O1	C10	1.334241
O2	C10	1.207765
O3	C18	1.367633
O3	C21	1.367780
C4	C8	1.508562
C4	C7	1.509375
C4	C6	1.519989
C4	C5	1.499378
C5	H27	1.085051
C5	C9	1.478160
C5	C6	1.514152
C6	H28	1.084757
C6	C10	1.474221
C7	H30	1.092241
C7	H31	1.089460
C7	H29	1.092068
C8	H34	1.087644
C8	H32	1.092257
C8	H33	1.092048
C9	C11	1.336926
C9	H35	1.086462
C11	C12	1.499333
C11	C13	1.498440
C12	H38	1.090142
C12	H37	1.093405
C12	H36	1.093566
C13	H41	1.088276
C13	H39	1.092811
C13	H40	1.093630
C14	C15	1.502689
C14	H43	1.090345
C14	H42	1.091751
C15	C16	1.391162
C15	C17	1.389553
C16	C18	1.387758
C16	H44	1.084153
C17	C19	1.387674
C17	H45	1.082942
C18	C20	1.388068
C19	C20	1.385921
C19	H46	1.082316
C20	H47	1.082726
C21	C23	1.389898
C21	C22	1.387786
C22	H48	1.082935
C22	C24	1.387748
C23	H49	1.083073
C23	C25	1.387404
C24	H50	1.082443
C24	C26	1.388015
C25	C26	1.388744
C25	H51	1.082622
C26	H52	1.082086

Solvation input


CPCM Dielectric	-0.02584086Eh
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	-1117.87014136	Eh
Nuclear Repulsion	2267.24128018	Eh
Electronic Energy	-3385.11142154	Eh
One Electron Energy	-6024.02805744	Eh
Two Electron Energy	2638.91663591	Eh
Potential Energy	-2230.67904159	Eh
Kinetic Energy	1112.80890023	Eh
Virial Ratio	2.00454817
Dispersion correction	-0.025621496	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.24703	32.39349	-0.85354
y	-5.06356	5.49245	0.42889
z	-2.81215	3.31929	0.50714
μ [Debye]			2.74899

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.87014136	Eh
Final Single Point Energy	-1117.89576286
CPCM Dielectric	-0.02584086	Eh
Nuclear Repulsion	2267.24128018	Eh
Dispersion correction	-0.025621496	Eh

Report data

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