Phenothrin_RS_CONF45_octanol

Title:	Phenothrin_RS_CONF45_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462260
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RS_CONF45_octanol
O	-1.744362	1.808528	-1.067705
O	-1.503796	-0.334293	-1.664610
O	3.550072	1.214828	-0.596797
C	-3.783351	-0.811900	0.419964
C	-2.518741	-0.987151	1.200253
C	-2.703191	0.252191	0.334485
C	-5.021185	-0.407392	1.182968
C	-4.075601	-1.722313	-0.745425
C	-1.525899	-2.048923	0.902234
C	-1.926474	0.496548	-0.895419
C	-1.402299	-3.177988	1.606218
C	-0.359151	-4.195256	1.258814
C	-2.265203	-3.538069	2.776340
C	-0.979590	2.276188	-2.187346
C	0.390211	2.691442	-1.733966
C	1.328369	1.726660	-1.377368
C	0.722014	4.038615	-1.648776
C	2.577896	2.119039	-0.919570
C	1.982841	4.418819	-1.211038
C	2.913007	3.464251	-0.833403
C	3.241881	0.080850	0.103195
C	2.291018	0.061344	1.117069
C	3.974932	-1.058821	-0.199305
C	2.075832	-1.114217	1.822001
C	3.756809	-2.223337	0.521764
C	2.805299	-2.259228	1.531456
H	-2.611440	-0.750305	2.255978
H	-2.915169	1.159887	0.887162
H	-4.787163	0.238515	2.030108
H	-5.536473	-1.288776	1.570999
H	-5.722350	0.128698	0.539911
H	-4.695991	-1.217767	-1.488473
H	-4.632461	-2.591991	-0.391701
H	-3.186054	-2.091166	-1.247701
H	-0.854712	-1.898045	0.065544
H	-0.818158	-5.157033	1.015498
H	0.308168	-4.379726	2.104490
H	0.250400	-3.890388	0.408767
H	-2.721363	-4.519615	2.627433
H	-3.069379	-2.828480	2.960136
H	-1.669616	-3.613768	3.689549
H	-1.526038	3.130595	-2.584997
H	-0.927294	1.516924	-2.967062
H	1.085874	0.674228	-1.465566
H	-0.004821	4.791779	-1.926876
H	2.240146	5.468226	-1.149922
H	3.894513	3.754122	-0.479633
H	1.723922	0.949666	1.365139
H	4.715002	-1.027960	-0.989180
H	1.335306	-1.127263	2.610963
H	4.333315	-3.108563	0.286410
H	2.636182	-3.170290	2.089621

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	1.335717
O1	C14	1.434287
O2	C10	1.208556
O3	C21	1.367800
O3	C18	1.366348
C4	C6	1.518665
C4	C7	1.509316
C4	C5	1.496263
C4	C8	1.507446
C5	C9	1.483884
C5	C6	1.523005
C5	H27	1.085930
C6	H28	1.083651
C6	C10	1.475013
C7	H29	1.090692
C7	H31	1.092038
C7	H30	1.092212
C8	H34	1.086107
C8	H32	1.091591
C8	H33	1.091583
C9	H35	1.083193
C9	C11	1.336285
C11	C13	1.497814
C11	C12	1.497892
C12	H36	1.093117
C12	H37	1.092937
C12	H38	1.089531
C13	H41	1.092888
C13	H40	1.088116
C13	H39	1.092560
C14	H43	1.089575
C14	H42	1.089377
C14	C15	1.501447
C15	C17	1.390045
C15	C16	1.392159
C16	H44	1.083603
C16	C18	1.387393
C17	H45	1.082998
C17	C19	1.387752
C18	C20	1.388999
C19	H46	1.082218
C19	C20	1.385286
C20	H47	1.082835
C21	C23	1.388424
C21	C22	1.390130
C22	C24	1.387508
C22	H48	1.082706
C23	H49	1.082847
C23	C25	1.386945
C24	C26	1.388376
C24	H50	1.082132
C25	H51	1.082301
C25	C26	1.387854
C26	H52	1.081750

Solvation input


CPCM Dielectric	-0.02363766Eh
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	-1117.86565225	Eh
Nuclear Repulsion	2312.11423222	Eh
Electronic Energy	-3429.97988447	Eh
One Electron Energy	-6114.15034060	Eh
Two Electron Energy	2684.17045612	Eh
Potential Energy	-2230.68320400	Eh
Kinetic Energy	1112.81755175	Eh
Virial Ratio	2.00453632
Dispersion correction	-0.027086957	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.68469	20.76973	-0.91496
y	-19.44743	19.81408	0.36665
z	11.38660	-10.49956	0.88703
μ [Debye]			3.37055

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86565225	Eh
Final Single Point Energy	-1117.8927392
CPCM Dielectric	-0.02363766	Eh
Nuclear Repulsion	2312.11423222	Eh
Dispersion correction	-0.027086957	Eh

Report data

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