Phenothrin_RS_CONF265_octanol

Title:	Phenothrin_RS_CONF265_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410167
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_CONF265_octanol
O	-1.273040	1.091634	-1.214572
O	-1.363523	1.071670	1.015146
O	3.855116	0.594927	-0.948502
C	-1.871521	-1.993003	0.693933
C	-3.214597	-1.353297	0.694342
C	-2.123091	-0.825248	-0.244630
C	-1.740661	-3.332239	0.006808
C	-0.951001	-1.855494	1.880566
C	-3.732615	-0.556760	1.831411
C	-1.554820	0.515263	-0.039103
C	-4.700290	0.355207	1.707610
C	-5.235603	1.103075	2.888438
C	-5.299397	0.691103	0.370115
C	-0.710216	2.402123	-1.180326
C	0.691491	2.420562	-0.637081
C	1.610874	1.462491	-1.049528
C	1.083495	3.413430	0.252999
C	2.905187	1.493505	-0.549606
C	2.388678	3.451812	0.720905
C	3.304910	2.486568	0.333571
C	3.555128	-0.733657	-1.060330
C	2.686974	-1.383479	-0.190156
C	4.212550	-1.439008	-2.059733
C	2.477959	-2.747540	-0.336516
C	4.000871	-2.803891	-2.186553
C	3.129226	-3.464069	-1.331480
H	-3.981560	-1.889895	0.140045
H	-2.243336	-1.093997	-1.287570
H	-1.976892	-4.143260	0.698966
H	-0.721642	-3.489715	-0.353424
H	-2.412015	-3.421803	-0.848347
H	-1.140348	-2.668377	2.584844
H	-1.060695	-0.921133	2.423352
H	0.091991	-1.933879	1.565777
H	-3.320422	-0.755706	2.815934
H	-4.758438	0.799201	3.820353
H	-6.313217	0.951485	2.995422
H	-5.087484	2.179881	2.769429
H	-5.835434	-0.159198	-0.059358
H	-4.535285	0.979026	-0.356041
H	-6.008984	1.515482	0.441461
H	-1.351077	3.083771	-0.616542
H	-0.719715	2.729082	-2.220686
H	1.319362	0.694057	-1.756180
H	0.367234	4.155478	0.583489
H	2.691881	4.227476	1.412151
H	4.319859	2.500957	0.710266
H	2.179673	-0.842015	0.598601
H	4.889893	-0.921111	-2.727464
H	1.803228	-3.253264	0.342703
H	4.517762	-3.350408	-2.964877
H	2.961754	-4.527889	-1.436232

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	1.339153
O1	C14	1.426648
O2	C10	1.207321
O3	C18	1.367087
O3	C21	1.366614
C4	C5	1.487641
C4	C6	1.519158
C4	C7	1.510900
C4	C8	1.508099
C5	C9	1.481803
C5	C6	1.533587
C5	H27	1.087849
C6	H28	1.083701
C6	C10	1.470423
C7	H30	1.092230
C7	H31	1.090884
C7	H29	1.092082
C8	H32	1.092080
C8	H33	1.086131
C8	H34	1.092277
C9	H35	1.085711
C9	C11	1.335442
C11	C12	1.496737
C11	C13	1.503545
C12	H38	1.093441
C12	H37	1.093470
C12	H36	1.090180
C13	H39	1.093067
C13	H40	1.092735
C13	H41	1.090048
C14	C15	1.503409
C14	H43	1.090569
C14	H42	1.092337
C15	C17	1.389855
C15	C16	1.390424
C16	H44	1.083894
C16	C18	1.387851
C17	H45	1.083000
C17	C19	1.387052
C18	C20	1.387788
C19	H46	1.082316
C19	C20	1.386075
C20	H47	1.082695
C21	C22	1.390382
C21	C23	1.388715
C22	H48	1.082901
C22	C24	1.387721
C23	H49	1.082994
C23	C25	1.387010
C24	H50	1.082754
C24	C26	1.388350
C25	C26	1.388074
C25	H51	1.082426
C26	H52	1.082004

Solvation input


CPCM Dielectric	-0.02680937Eh
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	-1117.86488234	Eh
Nuclear Repulsion	2313.57988400	Eh
Electronic Energy	-3431.44476634	Eh
One Electron Energy	-6117.08752239	Eh
Two Electron Energy	2685.64275605	Eh
Potential Energy	-2230.67083124	Eh
Kinetic Energy	1112.80594890	Eh
Virial Ratio	2.00454611
Dispersion correction	-0.026959265	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.95273	24.09929	-0.85344
y	-9.07456	8.58010	-0.49446
z	8.88238	-9.56841	-0.68603
μ [Debye]			3.05385

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86488234	Eh
Final Single Point Energy	-1117.89184161
CPCM Dielectric	-0.02680937	Eh
Nuclear Repulsion	2313.579884	Eh
Dispersion correction	-0.026959265	Eh

Report data

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