Phenothrin_RS_CONF111_octanol

Title:	Phenothrin_RS_CONF111_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417045
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_CONF111_octanol
O	-2.015743	2.058087	0.522696
O	-2.851519	0.970603	-1.240354
O	3.153826	1.165930	0.811938
C	-4.678134	-0.497650	0.798257
C	-3.405831	-1.271601	0.800508
C	-3.372440	0.249602	0.987747
C	-5.535928	-0.572038	2.040359
C	-5.490923	-0.354697	-0.464691
C	-2.870655	-1.926759	-0.419670
C	-2.753809	1.097419	-0.043484
C	-1.575135	-2.116870	-0.679830
C	-1.119708	-2.802705	-1.930747
C	-0.475030	-1.641605	0.216589
C	-1.221100	2.886274	-0.335500
C	0.039196	2.179620	-0.748763
C	1.030255	1.948037	0.200291
C	0.219428	1.725928	-2.050270
C	2.197081	1.288514	-0.155526
C	1.389517	1.063689	-2.395920
C	2.386579	0.841765	-1.458703
C	3.964731	0.063851	0.846419
C	3.454303	-1.224108	0.738159
C	5.319306	0.273628	1.060386
C	4.317000	-2.305382	0.838978
C	6.169563	-0.818133	1.169671
C	5.675025	-2.109760	1.054614
H	-3.184405	-1.793058	1.728493
H	-3.172314	0.579647	2.000563
H	-6.143710	0.328339	2.151395
H	-4.936524	-0.681365	2.945266
H	-6.214873	-1.425818	1.988750
H	-6.214627	-1.170387	-0.524031
H	-4.901597	-0.373371	-1.376678
H	-6.055487	0.579809	-0.453983
H	-3.599225	-2.293163	-1.137255
H	-0.526755	-3.692564	-1.702781
H	-0.473494	-2.144344	-2.518462
H	-1.953849	-3.106872	-2.563168
H	0.164662	-0.929490	-0.312649
H	0.169229	-2.474818	0.510996
H	-0.830664	-1.159076	1.125200
H	-0.990122	3.763991	0.267279
H	-1.794878	3.217596	-1.202112
H	0.905426	2.294812	1.220054
H	-0.547259	1.894011	-2.795357
H	1.533162	0.719209	-3.411946
H	3.299493	0.337346	-1.749422
H	2.394916	-1.387406	0.584438
H	5.702556	1.282792	1.146567
H	3.919156	-3.308562	0.754988
H	7.225930	-0.653287	1.338778
H	6.341627	-2.958215	1.135447

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	1.337230
O1	C14	1.433127
O2	C10	1.207529
O3	C21	1.368698
O3	C18	1.366153
C4	C5	1.489215
C4	C7	1.511344
C4	C6	1.516288
C4	C8	1.508675
C5	H27	1.087246
C5	C9	1.484749
C5	C6	1.533047
C6	C10	1.471372
C6	H28	1.083871
C7	H30	1.090914
C7	H31	1.092049
C7	H29	1.091974
C8	H33	1.085990
C8	H34	1.091856
C8	H32	1.092071
C9	H35	1.086275
C9	C11	1.334990
C11	C12	1.497524
C11	C13	1.496554
C12	H36	1.093348
C12	H38	1.090076
C12	H37	1.093819
C13	H40	1.093613
C13	H39	1.093804
C13	H41	1.088524
C14	H43	1.090877
C14	H42	1.089532
C14	C15	1.502828
C15	C17	1.390051
C15	C16	1.391593
C16	C18	1.386744
C16	H44	1.084321
C17	C19	1.388216
C17	H45	1.082227
C18	C20	1.390599
C19	H46	1.082409
C19	C20	1.386275
C20	H47	1.082759
C21	C23	1.387322
C21	C22	1.389639
C22	H48	1.082865
C22	C24	1.386926
C23	H49	1.082922
C23	C25	1.388100
C24	H50	1.082453
C24	C26	1.388884
C25	H51	1.082443
C25	C26	1.387842
C26	H52	1.082020

Solvation input


CPCM Dielectric	-0.02486302Eh
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	-1117.86618290	Eh
Nuclear Repulsion	2306.29077072	Eh
Electronic Energy	-3424.15695361	Eh
One Electron Energy	-6102.48418337	Eh
Two Electron Energy	2678.32722975	Eh
Potential Energy	-2230.67695514	Eh
Kinetic Energy	1112.81077224	Eh
Virial Ratio	2.00454292
Dispersion correction	-0.028225121	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.43869	18.81140	0.37271
y	-13.87963	13.43477	-0.44486
z	-0.89885	1.40413	0.50528
μ [Debye]			1.95589

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.8661829	Eh
Final Single Point Energy	-1117.89440802
CPCM Dielectric	-0.02486302	Eh
Nuclear Repulsion	2306.29077072	Eh
Dispersion correction	-0.028225121	Eh

Report data

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