Phenothrin_RS_CONF1022_octanol

Title:	Phenothrin_RS_CONF1022_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417053
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_CONF1022_octanol
O	-0.693401	0.790235	0.412209
O	-2.581562	0.863859	1.595671
O	4.302026	0.708756	-0.125319
C	-2.688305	-2.214556	1.070314
C	-3.414547	-1.603786	-0.076380
C	-2.027134	-1.085258	0.298521
C	-2.062730	-3.573037	0.856421
C	-3.177249	-2.010038	2.482308
C	-4.646969	-0.793621	0.097499
C	-1.841599	0.266847	0.850748
C	-5.009459	0.226538	-0.683483
C	-6.294885	0.962445	-0.460074
C	-4.168714	0.738394	-1.812177
C	-0.313525	2.072169	0.905407
C	1.078375	2.366126	0.427721
C	2.031525	1.356281	0.350735
C	1.434192	3.673450	0.114681
C	3.322418	1.659108	-0.059797
C	2.735495	3.967203	-0.265767
C	3.685404	2.963306	-0.367024
C	4.007959	-0.555351	-0.559281
C	3.185166	-0.788619	-1.655329
C	4.618915	-1.610416	0.103783
C	2.970707	-2.093278	-2.075189
C	4.405371	-2.909254	-0.335690
C	3.577048	-3.157767	-1.421086
H	-3.386673	-2.183062	-0.996346
H	-1.227737	-1.391645	-0.366199
H	-1.214307	-3.723388	1.527057
H	-1.705126	-3.702780	-0.165843
H	-2.787539	-4.364837	1.056354
H	-3.873357	-2.808949	2.744741
H	-3.689700	-1.065736	2.640411
H	-2.345656	-2.059261	3.187935
H	-5.311537	-1.085884	0.905775
H	-6.943446	0.898779	-1.337766
H	-6.111941	2.026519	-0.288271
H	-6.847700	0.574342	0.395321
H	-3.290571	0.125574	-2.010085
H	-3.825297	1.756108	-1.603440
H	-4.751492	0.794732	-2.735506
H	-0.344977	2.077492	1.998764
H	-1.007716	2.838795	0.552153
H	1.771309	0.337546	0.610484
H	0.694611	4.463153	0.167821
H	3.010073	4.986298	-0.505887
H	4.697969	3.185238	-0.680065
H	2.716425	0.033656	-2.181559
H	5.260576	-1.413113	0.953523
H	2.329292	-2.274485	-2.927983
H	4.885266	-3.730242	0.181592
H	3.407384	-4.172180	-1.757426

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	1.425098
O1	C10	1.335893
O2	C10	1.207841
O3	C18	1.366416
O3	C21	1.368490
C4	C8	1.508185
C4	C6	1.519252
C4	C7	1.510816
C4	C5	1.488413
C5	C6	1.527854
C5	H27	1.087509
C5	C9	1.485081
C6	H28	1.083864
C6	C10	1.472266
C7	H30	1.090751
C7	H29	1.091870
C7	H31	1.091910
C8	H33	1.085960
C8	H32	1.091648
C8	H34	1.091732
C9	C11	1.334937
C9	H35	1.086452
C11	C12	1.497929
C11	C13	1.497598
C12	H37	1.093270
C12	H38	1.089922
C12	H36	1.093173
C13	H40	1.094188
C13	H39	1.088968
C13	H41	1.093316
C14	H43	1.092888
C14	C15	1.500660
C14	H42	1.093822
C15	C16	1.390758
C15	C17	1.390574
C16	C18	1.388037
C16	H44	1.083053
C17	H45	1.083252
C17	C19	1.387235
C18	C20	1.388193
C19	H46	1.082407
C19	C20	1.385781
C20	H47	1.082837
C21	C23	1.387834
C21	C22	1.390224
C22	C24	1.387231
C22	H48	1.082946
C23	H49	1.082920
C23	C25	1.387702
C24	H50	1.082362
C24	C26	1.388754
C25	H51	1.082544
C25	C26	1.387790
C26	H52	1.082102

Solvation input


CPCM Dielectric	-0.02538431Eh
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	-1117.86683689	Eh
Nuclear Repulsion	2238.45424322	Eh
Electronic Energy	-3356.32108011	Eh
One Electron Energy	-5966.45270944	Eh
Two Electron Energy	2610.13162933	Eh
Potential Energy	-2230.67285758	Eh
Kinetic Energy	1112.80602069	Eh
Virial Ratio	2.00454780
Dispersion correction	-0.024048477	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.25220	28.25934	0.00713
y	-9.37858	8.85254	-0.52603
z	-0.76942	-0.01328	-0.78270
μ [Debye]			2.39709

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86683689	Eh
Final Single Point Energy	-1117.89088537
CPCM Dielectric	-0.02538431	Eh
Nuclear Repulsion	2238.45424322	Eh
Dispersion correction	-0.024048477	Eh

Report data

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