Phenothrin_RR_CONF668_octanol

Title:	Phenothrin_RR_CONF668_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417316
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_CONF668_octanol
O	-0.023851	-1.678057	-1.416418
O	0.149641	-3.742036	-0.574443
O	3.471456	1.927283	0.660683
C	-2.084210	-1.530944	0.957695
C	-2.698900	-1.321878	-0.398065
C	-1.829179	-2.527515	-0.161948
C	-2.954815	-2.012878	2.090659
C	-0.989094	-0.592165	1.402923
C	-4.150066	-1.515413	-0.645491
C	-0.478337	-2.720301	-0.729150
C	-5.056445	-0.534619	-0.674650
C	-6.499267	-0.814146	-0.965375
C	-4.725538	0.905403	-0.428144
C	1.336424	-1.695174	-1.878874
C	2.263782	-1.222597	-0.796189
C	2.420928	0.145290	-0.591766
C	2.934310	-2.125033	0.023012
C	3.228406	0.602117	0.441003
C	3.747044	-1.656639	1.045374
C	3.890062	-0.296593	1.267657
C	2.506910	2.872899	0.449090
C	1.176553	2.676355	0.799793
C	2.927010	4.087496	-0.075441
C	0.265258	3.703807	0.602053
C	2.007612	5.111292	-0.251894
C	0.672447	4.923022	0.077283
H	-2.239219	-0.523023	-0.971391
H	-2.345869	-3.473959	-0.036476
H	-2.349082	-2.477337	2.871490
H	-3.696001	-2.744038	1.769249
H	-3.491695	-1.176455	2.543668
H	-0.471187	-0.118833	0.571335
H	-0.244419	-1.106947	2.014059
H	-1.416365	0.206432	2.013228
H	-4.487159	-2.533124	-0.822591
H	-6.684991	-1.871535	-1.154370
H	-6.840042	-0.252041	-1.839187
H	-7.135928	-0.503403	-0.132634
H	-4.912766	1.508025	-1.321036
H	-3.691229	1.066515	-0.128158
H	-5.364720	1.316230	0.357461
H	1.348034	-1.010653	-2.725693
H	1.611114	-2.685711	-2.241833
H	1.914837	0.844626	-1.247443
H	2.828234	-3.189572	-0.137461
H	4.269954	-2.357219	1.683434
H	4.519976	0.070013	2.068550
H	0.847891	1.738572	1.229606
H	3.968223	4.229718	-0.337046
H	-0.771550	3.547248	0.871093
H	2.339841	6.057806	-0.658566
H	-0.043854	5.720519	-0.069406

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	1.436839
O1	C10	1.328596
O2	C10	1.209228
O3	C18	1.365063
O3	C21	1.367227
C4	C7	1.507919
C4	C5	1.503209
C4	C6	1.520459
C4	C8	1.509574
C5	C6	1.505233
C5	C9	1.484775
C5	H27	1.085439
C6	H28	1.085573
C6	C10	1.477721
C7	H29	1.091939
C7	H31	1.092273
C7	H30	1.089613
C8	H32	1.088030
C8	H34	1.092149
C8	H33	1.092258
C9	H35	1.086615
C9	C11	1.335788
C11	C12	1.498129
C11	C13	1.497975
C12	H38	1.093323
C12	H37	1.093452
C12	H36	1.090084
C13	H40	1.088919
C13	H39	1.093373
C13	H41	1.092935
C14	H42	1.088947
C14	C15	1.501842
C14	H43	1.090118
C15	C16	1.391976
C15	C17	1.391075
C16	C18	1.388281
C16	H44	1.084025
C17	H45	1.081780
C17	C19	1.387499
C18	C20	1.388822
C19	C20	1.385492
C19	H46	1.082297
C20	H47	1.082876
C21	C22	1.389774
C21	C23	1.388115
C22	C24	1.387522
C22	H48	1.082679
C23	H49	1.082954
C23	C25	1.387295
C24	C26	1.388406
C24	H50	1.082527
C25	H51	1.082426
C25	C26	1.387973
C26	H52	1.081946

Solvation input


CPCM Dielectric	-0.02495492Eh
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	-1117.86669427	Eh
Nuclear Repulsion	2274.46058519	Eh
Electronic Energy	-3392.32727946	Eh
One Electron Energy	-6037.86535151	Eh
Two Electron Energy	2645.53807205	Eh
Potential Energy	-2230.67783799	Eh
Kinetic Energy	1112.81114372	Eh
Virial Ratio	2.00454304
Dispersion correction	-0.026586951	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.44958	29.51944	-0.93014
y	0.35271	0.96621	1.31892
z	3.77711	-3.87278	-0.09567
μ [Debye]			4.10943

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86669427	Eh
Final Single Point Energy	-1117.89328122
CPCM Dielectric	-0.02495492	Eh
Nuclear Repulsion	2274.46058519	Eh
Dispersion correction	-0.026586951	Eh

Report data

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