Phenothrin_RR_CONF49_octanol

Title:	Phenothrin_RR_CONF49_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417359
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_CONF49_octanol
O	0.684374	-2.090231	-1.525967
O	0.103310	-2.994749	0.431516
O	2.624713	2.199250	0.504778
C	-2.823170	-2.495896	-0.595047
C	-2.403258	-1.398048	0.327238
C	-1.510895	-1.780215	-0.853338
C	-3.902112	-2.244891	-1.622415
C	-2.838785	-3.910191	-0.068016
C	-3.052281	-0.074121	0.374998
C	-0.193114	-2.367664	-0.558054
C	-2.947723	0.816893	1.368492
C	-3.703940	2.110948	1.324292
C	-2.101186	0.637835	2.591734
C	2.064740	-2.354212	-1.254309
C	2.590190	-1.403790	-0.214626
C	2.372779	-0.038370	-0.378553
C	3.257459	-1.868586	0.910205
C	2.792182	0.848529	0.601852
C	3.705882	-0.967751	1.867186
C	3.464808	0.388734	1.728505
C	1.575056	2.742808	-0.184253
C	0.283512	2.232289	-0.112798
C	1.841879	3.887126	-0.923519
C	-0.734218	2.869655	-0.808298
C	0.809902	4.524507	-1.597125
C	-0.479864	4.015015	-1.550808
H	-2.016950	-1.755179	1.275580
H	-1.520712	-1.100006	-1.697660
H	-4.892882	-2.320366	-1.169395
H	-3.845122	-2.991108	-2.417279
H	-3.825248	-1.265850	-2.094462
H	-2.602013	-4.625992	-0.858051
H	-3.838105	-4.149948	0.301448
H	-2.142721	-4.071483	0.751780
H	-3.681426	0.189627	-0.470024
H	-3.026609	2.967125	1.380468
H	-4.377726	2.197244	2.181520
H	-4.302574	2.211891	0.418861
H	-2.721292	0.589771	3.491169
H	-1.440369	1.498614	2.722795
H	-1.475131	-0.252100	2.571035
H	2.565028	-2.205504	-2.211419
H	2.218125	-3.392854	-0.955948
H	1.869038	0.323101	-1.266860
H	3.418498	-2.930867	1.044756
H	4.226394	-1.327339	2.745330
H	3.794140	1.089820	2.485156
H	0.063346	1.347384	0.471781
H	2.851190	4.277249	-0.965961
H	-1.736180	2.463177	-0.762548
H	1.022383	5.418155	-2.169744
H	-1.281577	4.506274	-2.086312

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	1.431396
O1	C10	1.335593
O2	C10	1.208450
O3	C18	1.364521
O3	C21	1.368210
C4	C6	1.516898
C4	C5	1.494057
C4	C8	1.509383
C4	C7	1.510829
C5	C6	1.528438
C5	H27	1.084495
C5	C9	1.475227
C6	H28	1.084279
C6	C10	1.472697
C7	H31	1.089614
C7	H29	1.092039
C7	H30	1.091740
C8	H33	1.092075
C8	H34	1.087468
C8	H32	1.092056
C9	C11	1.338607
C9	H35	1.086024
C11	C13	1.498335
C11	C12	1.499465
C12	H38	1.090118
C12	H36	1.093148
C12	H37	1.093743
C13	H41	1.088282
C13	H39	1.093538
C13	H40	1.093068
C14	C15	1.503443
C14	H43	1.091478
C14	H42	1.090166
C15	C17	1.387994
C15	C16	1.392304
C16	H44	1.083285
C16	C18	1.386969
C17	H45	1.082810
C17	C19	1.388668
C18	C20	1.390390
C19	H46	1.082300
C19	C20	1.384702
C20	H47	1.082821
C21	C22	1.390619
C21	C23	1.388226
C22	C24	1.387707
C22	H48	1.083172
C23	H49	1.082915
C23	C25	1.387435
C24	C26	1.388476
C24	H50	1.082241
C25	H51	1.082427
C25	C26	1.387524
C26	H52	1.082055

Solvation input


CPCM Dielectric	-0.02414375Eh
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	-1117.86883991	Eh
Nuclear Repulsion	2345.10793499	Eh
Electronic Energy	-3462.97677491	Eh
One Electron Energy	-6179.71278562	Eh
Two Electron Energy	2716.73601072	Eh
Potential Energy	-2230.67230225	Eh
Kinetic Energy	1112.80346234	Eh
Virial Ratio	2.00455191
Dispersion correction	-0.027855536	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.30952	24.64902	-0.66050
y	-3.18830	3.57513	0.38682
z	2.69364	-3.43752	-0.74388
μ [Debye]			2.71300

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86883991	Eh
Final Single Point Energy	-1117.89669545
CPCM Dielectric	-0.02414375	Eh
Nuclear Repulsion	2345.10793499	Eh
Dispersion correction	-0.027855536	Eh

Report data

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