Phenothrin_RR_CONF1153_octanol

Title:	Phenothrin_RR_CONF1153_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461686
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_RR_CONF1153_octanol
O	-0.011199	-1.171730	-0.089626
O	-0.993671	-2.892712	-1.119749
O	4.343032	2.203483	0.098526
C	-3.565614	-1.125644	-0.682268
C	-3.518170	-2.204393	0.356200
C	-2.304456	-1.330844	0.142513
C	-4.342182	0.133057	-0.382628
C	-3.612704	-1.522372	-2.136628
C	-4.261394	-2.105283	1.636859
C	-1.071094	-1.900345	-0.433349
C	-5.413882	-2.725122	1.904735
C	-6.084017	-2.580806	3.237110
C	-6.130941	-3.601298	0.924430
C	1.282023	-1.600702	-0.542934
C	2.290089	-0.836659	0.260331
C	2.832663	0.343072	-0.235473
C	2.655631	-1.291717	1.523436
C	3.729942	1.067325	0.541104
C	3.558651	-0.566791	2.284767
C	4.094978	0.617242	1.802128
C	3.691934	3.098128	-0.704581
C	2.360979	3.448399	-0.509847
C	4.445086	3.707594	-1.698744
C	1.788761	4.410733	-1.329499
C	3.862207	4.676045	-2.502713
C	2.531183	5.028408	-2.326955
H	-3.422598	-3.206134	-0.053310
H	-2.130466	-0.567854	0.894036
H	-3.999133	0.956995	-1.011540
H	-4.247112	0.448548	0.656123
H	-5.404956	-0.016895	-0.585530
H	-4.652798	-1.577886	-2.464941
H	-3.160241	-2.491858	-2.333064
H	-3.112181	-0.783101	-2.765633
H	-3.824742	-1.477224	2.408469
H	-6.215200	-3.553496	3.719134
H	-7.084853	-2.153958	3.129452
H	-5.518104	-1.943721	3.916961
H	-6.204654	-4.626410	1.297747
H	-5.655022	-3.635638	-0.054259
H	-7.157373	-3.253968	0.780033
H	1.382588	-1.395663	-1.610951
H	1.400217	-2.674566	-0.388994
H	2.555917	0.684480	-1.226139
H	2.236552	-2.213232	1.908809
H	3.847952	-0.921189	3.265548
H	4.799706	1.187222	2.394638
H	1.771587	2.986226	0.272128
H	5.482716	3.428869	-1.834677
H	0.751763	4.681887	-1.178780
H	4.454890	5.152806	-3.272750
H	2.077232	5.780569	-2.958535

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	1.435942
O1	C10	1.331316
O2	C10	1.209104
O3	C21	1.367223
O3	C18	1.364775
C4	C8	1.508235
C4	C6	1.520819
C4	C7	1.509030
C4	C5	1.498121
C5	H27	1.086424
C5	C9	1.484012
C5	C6	1.510580
C6	C10	1.475510
C6	H28	1.084995
C7	H30	1.089760
C7	H31	1.092311
C7	H29	1.091827
C8	H34	1.092104
C8	H32	1.092093
C8	H33	1.087756
C9	C11	1.335734
C9	H35	1.086511
C11	C13	1.497617
C11	C12	1.498376
C12	H38	1.090107
C12	H36	1.093472
C12	H37	1.093372
C13	H39	1.093460
C13	H41	1.093184
C13	H40	1.088811
C14	C15	1.498397
C14	H42	1.092161
C14	H43	1.091261
C15	C16	1.389954
C15	C17	1.391450
C16	C18	1.390224
C16	H44	1.083774
C17	C19	1.385853
C17	H45	1.083203
C18	C20	1.387807
C19	C20	1.386550
C19	H46	1.082231
C20	H47	1.082860
C21	C22	1.389983
C21	C23	1.388181
C22	C24	1.387570
C22	H48	1.082807
C23	H49	1.082978
C23	C25	1.387087
C24	H50	1.082407
C24	C26	1.388392
C25	C26	1.388047
C25	H51	1.082373
C26	H52	1.081994

Solvation input


CPCM Dielectric	-0.02502359Eh
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	-1117.87003264	Eh
Nuclear Repulsion	2147.71417973	Eh
Electronic Energy	-3265.58421237	Eh
One Electron Energy	-5784.63945502	Eh
Two Electron Energy	2519.05524266	Eh
Potential Energy	-2230.67470795	Eh
Kinetic Energy	1112.80467532	Eh
Virial Ratio	2.00455188
Dispersion correction	-0.022405908	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.29417	37.54222	-0.75195
y	-10.28710	11.00365	0.71655
z	2.79845	-2.43930	0.35914
μ [Debye]			2.79349

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.87003264	Eh
Final Single Point Energy	-1117.89243854
CPCM Dielectric	-0.02502359	Eh
Nuclear Repulsion	2147.71417973	Eh
Dispersion correction	-0.022405908	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License