Phenothrin_RS_CONF200_octanol

Title:	Phenothrin_RS_CONF200_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417010
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_CONF200_octanol
O	-1.249530	1.132980	-1.496553
O	-1.487457	1.436150	0.699718
O	3.886302	0.679978	-1.104806
C	-1.728550	-1.691909	0.724865
C	-3.143216	-1.204020	0.662277
C	-2.104741	-0.655166	-0.318195
C	-1.450994	-3.068457	0.168290
C	-0.838730	-1.340450	1.891416
C	-3.762889	-0.387623	1.722292
C	-1.598684	0.727128	-0.271570
C	-5.027203	-0.482454	2.151195
C	-5.518423	0.403219	3.258179
C	-6.063162	-1.423722	1.616020
C	-0.674675	2.433578	-1.620674
C	0.710395	2.508335	-1.040278
C	1.642041	1.516803	-1.329168
C	1.077632	3.586924	-0.243733
C	2.925708	1.608923	-0.809039
C	2.370451	3.678822	0.250788
C	3.300076	2.686447	-0.019265
C	3.599763	-0.653083	-1.007548
C	4.212227	-1.498206	-1.923388
C	2.780829	-1.167605	-0.009142
C	4.002962	-2.867047	-1.837347
C	2.575285	-2.538240	0.059414
C	3.179630	-3.393947	-0.851628
H	-3.822082	-1.887966	0.165341
H	-2.194744	-1.042046	-1.326655
H	-0.425095	-3.141537	-0.199708
H	-2.117513	-3.316331	-0.658886
H	-1.582809	-3.830159	0.939676
H	0.207130	-1.307103	1.580125
H	-0.925528	-2.112943	2.658166
H	-1.069411	-0.389776	2.362966
H	-3.135242	0.348104	2.209121
H	-5.836571	-0.187417	4.121807
H	-6.392115	0.980439	2.943012
H	-4.756319	1.105743	3.595410
H	-6.521269	-1.990694	2.430010
H	-5.685097	-2.141687	0.891796
H	-6.874486	-0.869085	1.137620
H	-1.323395	3.189793	-1.174106
H	-0.647525	2.616799	-2.695304
H	1.371862	0.678248	-1.960758
H	0.352064	4.355905	-0.009320
H	2.653676	4.520263	0.869736
H	4.306612	2.745256	0.375342
H	4.850984	-1.085460	-2.694391
H	2.310774	-0.514555	0.715813
H	4.482689	-3.522623	-2.552840
H	1.939880	-2.937353	0.839934
H	3.013657	-4.461374	-0.790308

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	1.427382
O1	C10	1.336865
O2	C10	1.207677
O3	C18	1.368634
O3	C21	1.366973
C4	C6	1.518002
C4	C7	1.510529
C4	C5	1.497743
C4	C8	1.508690
C5	C6	1.530031
C5	H27	1.084245
C5	C9	1.474493
C6	C10	1.472754
C6	H28	1.083867
C7	H30	1.090830
C7	H31	1.092063
C7	H29	1.092352
C8	H33	1.091872
C8	H34	1.085981
C8	H32	1.091713
C9	H35	1.082699
C9	C11	1.338447
C11	C12	1.500376
C11	C13	1.498536
C12	H38	1.089985
C12	H37	1.093550
C12	H36	1.093582
C13	H40	1.087615
C13	H41	1.093040
C13	H39	1.092657
C14	C15	1.503618
C14	H43	1.090475
C14	H42	1.091843
C15	C17	1.390216
C15	C16	1.390884
C16	C18	1.388100
C16	H44	1.084010
C17	H45	1.082927
C17	C19	1.387219
C18	C20	1.387427
C19	H46	1.082283
C19	C20	1.386340
C20	H47	1.082722
C21	C22	1.388563
C21	C23	1.390036
C22	H48	1.082966
C22	C24	1.387415
C23	H49	1.083045
C23	C25	1.387656
C24	C26	1.388215
C24	H50	1.082519
C25	H51	1.082701
C25	C26	1.388332
C26	H52	1.081992

Solvation input


CPCM Dielectric	-0.02566931Eh
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	-1117.86678049	Eh
Nuclear Repulsion	2288.56541480	Eh
Electronic Energy	-3406.43219529	Eh
One Electron Energy	-6066.87445676	Eh
Two Electron Energy	2660.44226147	Eh
Potential Energy	-2230.67163626	Eh
Kinetic Energy	1112.80485577	Eh
Virial Ratio	2.00454880
Dispersion correction	-0.026055711	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.79981	25.10808	-0.69173
y	-13.20029	12.38957	-0.81072
z	13.02238	-13.52179	-0.49941
μ [Debye]			2.99151

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86678049	Eh
Final Single Point Energy	-1117.8928362
CPCM Dielectric	-0.02566931	Eh
Nuclear Repulsion	2288.5654148	Eh
Dispersion correction	-0.026055711	Eh

Report data

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