Phenothrin_RS_CONF113_octanol

Title:	Phenothrin_RS_CONF113_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417042
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_CONF113_octanol
O	-2.272658	2.171997	-0.547842
O	-1.961129	0.284771	-1.697025
O	2.440652	1.056276	0.818474
C	-4.074895	-0.989607	0.189619
C	-2.859821	-0.982764	1.063830
C	-3.283462	0.292305	0.316570
C	-5.412202	-0.966860	0.894143
C	-4.114468	-1.781480	-1.094817
C	-1.618980	-1.712151	0.744873
C	-2.450917	0.860825	-0.756326
C	-0.736067	-2.183010	1.635002
C	0.471339	-2.948338	1.181315
C	-0.828359	-2.018800	3.121294
C	-1.480580	2.894890	-1.477963
C	-0.003780	2.622309	-1.371698
C	0.555980	1.927771	-0.306122
C	0.827626	3.116811	-2.372083
C	1.927670	1.732143	-0.259223
C	2.199670	2.931756	-2.301531
C	2.764433	2.236864	-1.242724
C	3.079707	-0.132966	0.622630
C	3.856842	-0.593320	1.680865
C	2.957759	-0.886647	-0.538879
C	4.510757	-1.810248	1.572781
C	3.626522	-2.100344	-0.633244
C	4.403620	-2.570427	0.414642
H	-3.077049	-0.902880	2.122640
H	-3.725676	1.047309	0.956194
H	-5.733710	-1.980959	1.140467
H	-6.180476	-0.519848	0.259530
H	-5.377268	-0.396908	1.823887
H	-4.787543	-1.311416	-1.814431
H	-4.505816	-2.779606	-0.887966
H	-3.151118	-1.904875	-1.579350
H	-1.408733	-1.898863	-0.301954
H	1.390126	-2.498339	1.566855
H	0.547254	-2.997941	0.095476
H	0.448476	-3.972831	1.563760
H	-0.766555	-2.990042	3.619090
H	-1.738521	-1.531498	3.464441
H	0.017683	-1.432248	3.490265
H	-1.676866	3.943740	-1.250580
H	-1.824336	2.717149	-2.500020
H	-0.051024	1.529658	0.498030
H	0.400553	3.652600	-3.211712
H	2.837088	3.327978	-3.081347
H	3.835371	2.086106	-1.187961
H	3.944224	0.001328	2.581875
H	2.344281	-0.551187	-1.364796
H	5.113339	-2.162413	2.400381
H	3.527639	-2.683983	-1.539638
H	4.919392	-3.517922	0.331697

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	1.339557
O1	C14	1.419538
O2	C10	1.206916
O3	C21	1.364200
O3	C18	1.371633
C4	C7	1.511708
C4	C8	1.509439
C4	C5	1.496896
C4	C6	1.511880
C5	C9	1.474254
C5	C6	1.537423
C5	H27	1.083812
C6	H28	1.083837
C6	C10	1.472227
C7	H30	1.092153
C7	H31	1.091096
C7	H29	1.091989
C8	H32	1.091712
C8	H33	1.091877
C8	H34	1.085376
C9	C11	1.339244
C9	H35	1.083934
C11	C13	1.498181
C11	C12	1.499796
C12	H36	1.093302
C12	H38	1.093788
C12	H37	1.089619
C13	H39	1.093129
C13	H40	1.087937
C13	H41	1.093604
C14	C15	1.505500
C14	H43	1.092868
C14	H42	1.091017
C15	C17	1.391596
C15	C16	1.389664
C16	C18	1.386363
C16	H44	1.083332
C17	H45	1.083715
C17	C19	1.386264
C18	C20	1.386431
C19	H46	1.082315
C19	C20	1.386688
C20	H47	1.082883
C21	C22	1.391304
C21	C23	1.389967
C22	H48	1.083079
C22	C24	1.385713
C23	C25	1.388960
C23	H49	1.082140
C24	H50	1.082611
C24	C26	1.389473
C25	C26	1.386695
C25	H51	1.082572
C26	H52	1.081965

Solvation input


CPCM Dielectric	-0.02552768Eh
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	-1117.86716949	Eh
Nuclear Repulsion	2329.72009190	Eh
Electronic Energy	-3447.58726139	Eh
One Electron Energy	-6149.70094911	Eh
Two Electron Energy	2702.11368772	Eh
Potential Energy	-2230.66327309	Eh
Kinetic Energy	1112.79610360	Eh
Virial Ratio	2.00455705
Dispersion correction	-0.027381161	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.38281	13.96194	-0.42086
y	-16.68915	16.96621	0.27706
z	6.90751	-6.58294	0.32457
μ [Debye]			1.52346

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86716949	Eh
Final Single Point Energy	-1117.89455065
CPCM Dielectric	-0.02552768	Eh
Nuclear Repulsion	2329.7200919	Eh
Dispersion correction	-0.027381161	Eh

Report data

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