Phenothrin_RS_CONF58_octanol

Title:	Phenothrin_RS_CONF58_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405933
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_CONF58_octanol
O	-2.329632	2.118330	-0.514315
O	-2.053572	0.260116	-1.721612
O	2.263500	0.908102	1.069237
C	-4.328592	-0.935205	0.054678
C	-3.070715	-1.176070	0.818121
C	-3.384583	0.229008	0.279226
C	-5.607834	-0.859716	0.856373
C	-4.540362	-1.528221	-1.316143
C	-1.956078	-1.998007	0.297434
C	-2.538856	0.819033	-0.768156
C	-0.809744	-2.239554	0.942182
C	0.224879	-3.154390	0.360189
C	-0.442993	-1.643842	2.266201
C	-1.486500	2.842272	-1.396907
C	-0.020870	2.541100	-1.226818
C	0.473084	1.809716	-0.154205
C	0.867377	3.051816	-2.169113
C	1.839619	1.599560	-0.033084
C	2.230677	2.847461	-2.027957
C	2.732542	2.123129	-0.956970
C	3.176117	-0.100791	0.947640
C	3.301627	-0.877656	-0.198494
C	3.953422	-0.366809	2.068114
C	4.225739	-1.913722	-0.216217
C	4.863552	-1.412342	2.037873
C	5.009827	-2.187632	0.895340
H	-3.196047	-1.219625	1.895329
H	-3.703431	0.941302	1.031155
H	-6.353345	-0.244923	0.347969
H	-5.445225	-0.432638	1.847051
H	-6.034815	-1.855617	0.991654
H	-4.968056	-2.528076	-1.217772
H	-3.637975	-1.615396	-1.913781
H	-5.251304	-0.924410	-1.883419
H	-2.100493	-2.475662	-0.665696
H	0.411878	-4.005276	1.021303
H	1.182876	-2.641312	0.243001
H	-0.069755	-3.545071	-0.613912
H	-1.188925	-0.955951	2.660460
H	0.499004	-1.095391	2.187186
H	-0.278736	-2.425739	3.012649
H	-1.672707	3.890904	-1.159934
H	-1.786834	2.689051	-2.436359
H	-0.181617	1.398094	0.604781
H	0.492166	3.615563	-3.015112
H	2.914991	3.256495	-2.760012
H	3.799116	1.970347	-0.850819
H	2.688147	-0.691638	-1.070626
H	3.841646	0.241695	2.956936
H	4.322219	-2.516123	-1.110422
H	5.466005	-1.615962	2.913779
H	5.725637	-2.998713	0.872481

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	1.340292
O1	C14	1.419131
O2	C10	1.207049
O3	C21	1.365841
O3	C18	1.368540
C4	C5	1.491012
C4	C8	1.508531
C4	C6	1.515575
C4	C7	1.511580
C5	H27	1.085349
C5	C9	1.479564
C5	C6	1.537259
C6	H28	1.083708
C6	C10	1.469827
C7	H30	1.091000
C7	H29	1.091894
C7	H31	1.091986
C8	H34	1.091709
C8	H33	1.085851
C8	H32	1.091929
C9	H35	1.084725
C9	C11	1.337209
C11	C13	1.497466
C11	C12	1.498695
C12	H38	1.090098
C12	H37	1.093042
C12	H36	1.093639
C13	H41	1.093402
C13	H39	1.088599
C13	H40	1.092886
C14	H43	1.092766
C14	H42	1.091081
C14	C15	1.505890
C15	C17	1.392025
C15	C16	1.389033
C16	C18	1.387895
C16	H44	1.083571
C17	C19	1.385739
C17	H45	1.083655
C18	C20	1.387444
C19	H46	1.082358
C19	C20	1.386917
C20	H47	1.082677
C21	C23	1.389399
C21	C22	1.390286
C22	C24	1.388427
C22	H48	1.082393
C23	H49	1.082948
C23	C25	1.386503
C24	H50	1.082496
C24	C26	1.387581
C25	H51	1.082415
C25	C26	1.388471
C26	H52	1.082016

Solvation input


CPCM Dielectric	-0.02596998Eh
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	-1117.86722080	Eh
Nuclear Repulsion	2325.90197047	Eh
Electronic Energy	-3443.76919127	Eh
One Electron Energy	-6141.99987005	Eh
Two Electron Energy	2698.23067878	Eh
Potential Energy	-2230.66717301	Eh
Kinetic Energy	1112.79995220	Eh
Virial Ratio	2.00455362
Dispersion correction	-0.027584824	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.21903	14.07260	-0.14643
y	-15.19704	15.49059	0.29355
z	3.52010	-3.16180	0.35830
μ [Debye]			1.23478

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.8672208	Eh
Final Single Point Energy	-1117.89480562
CPCM Dielectric	-0.02596998	Eh
Nuclear Repulsion	2325.90197047	Eh
Dispersion correction	-0.027584824	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License