Phenothrin_RR_CONF166_water

Title:	Phenothrin_RR_CONF166_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410436
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_CONF166_water
O	0.285701	-2.646238	-1.277491
O	-0.089530	-3.008291	0.895301
O	1.117821	2.154616	-0.136719
C	-3.050379	-3.517629	-0.054990
C	-2.911208	-2.121369	0.437154
C	-1.927195	-2.648551	-0.600918
C	-4.137989	-3.839372	-1.051410
C	-2.755739	-4.660693	0.883878
C	-3.857264	-1.036201	0.075331
C	-0.516776	-2.802653	-0.219255
C	-3.546814	0.262856	0.049261
C	-4.566136	1.301646	-0.303592
C	-2.177186	0.789919	0.346210
C	1.690958	-2.579756	-1.028380
C	2.070941	-1.340902	-0.265100
C	1.464302	-0.124325	-0.558546
C	3.049295	-1.399248	0.719913
C	1.817401	1.013440	0.151130
C	3.409704	-0.248681	1.407550
C	2.793142	0.963844	1.139693
C	1.736538	3.377017	-0.049753
C	1.053031	4.395557	0.596196
C	2.972383	3.611134	-0.639880
C	1.610802	5.665935	0.645842
C	3.522438	4.882812	-0.573848
C	2.847031	5.914037	0.066314
H	-2.473363	-2.039754	1.429008
H	-2.079319	-2.298368	-1.615193
H	-3.876075	-4.729980	-1.625200
H	-4.312870	-3.031065	-1.761207
H	-5.079981	-4.043526	-0.538764
H	-2.033952	-4.406688	1.656162
H	-2.380171	-5.528769	0.339265
H	-3.676588	-4.962628	1.386242
H	-4.875488	-1.328507	-0.164572
H	-4.244688	1.884859	-1.170092
H	-4.699068	2.014039	0.514419
H	-5.537524	0.863984	-0.531822
H	-1.474545	0.018495	0.656899
H	-2.216583	1.544075	1.135992
H	-1.763189	1.289450	-0.533220
H	2.143897	-2.573684	-2.019748
H	2.039076	-3.476191	-0.511939
H	0.705620	-0.050580	-1.328800
H	3.521848	-2.344032	0.957548
H	4.165741	-0.297947	2.180045
H	3.065771	1.847302	1.702345
H	0.090279	4.197124	1.049930
H	3.500120	2.816393	-1.151894
H	1.075725	6.461463	1.147044
H	4.483768	5.067834	-1.034657
H	3.280745	6.903970	0.109704

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	1.428714
O1	C10	1.337273
O2	C10	1.211223
O3	C18	1.369143
O3	C21	1.372821
C4	C5	1.486982
C4	C8	1.508271
C4	C6	1.521472
C4	C7	1.509724
C5	C9	1.484428
C5	H27	1.087264
C5	C6	1.524400
C6	C10	1.469250
C6	H28	1.083754
C7	H29	1.091337
C7	H30	1.089842
C7	H31	1.091711
C8	H33	1.091426
C8	H34	1.091557
C8	H32	1.087160
C9	C11	1.335892
C9	H35	1.086175
C11	C12	1.497534
C11	C13	1.497283
C12	H36	1.092835
C12	H38	1.089602
C12	H37	1.092848
C13	H40	1.092730
C13	H39	1.088727
C13	H41	1.092850
C14	C15	1.503909
C14	H42	1.089955
C14	H43	1.091555
C15	C17	1.389544
C15	C16	1.390748
C16	C18	1.386661
C16	H44	1.083664
C17	C19	1.388000
C17	H45	1.082771
C18	C20	1.389887
C19	H46	1.082020
C19	C20	1.386403
C20	H47	1.082313
C21	C23	1.389379
C21	C22	1.386310
C22	H48	1.082655
C22	C24	1.388320
C23	H49	1.082718
C23	C25	1.387114
C24	C26	1.387685
C24	H50	1.081839
C25	C26	1.389031
C25	H51	1.082004
C26	H52	1.081646

Solvation input


CPCM Dielectric	-0.03008187Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1117.85535023	Eh
Nuclear Repulsion	2262.65029002	Eh
Electronic Energy	-3380.50564025	Eh
One Electron Energy	-6015.47457060	Eh
Two Electron Energy	2634.96893034	Eh
Potential Energy	-2230.66667976	Eh
Kinetic Energy	1112.81132953	Eh
Virial Ratio	2.00453268
Dispersion correction	-0.025908901	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.60006	21.82097	0.22091
y	-6.43741	7.01986	0.58246
z	-0.17018	-0.59026	-0.76044
μ [Debye]			2.49865

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85535023	Eh
Final Single Point Energy	-1117.88125913
CPCM Dielectric	-0.03008187	Eh
Nuclear Repulsion	2262.65029002	Eh
Dispersion correction	-0.025908901	Eh

Report data

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