Phenothrin_RR_CONF89_octanol

Title:	Phenothrin_RR_CONF89_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417288
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_CONF89_octanol
O	0.404174	-2.039421	-1.337216
O	0.019509	-2.900976	0.688030
O	2.361943	2.041277	1.053618
C	-2.980179	-2.845107	-0.337847
C	-2.726696	-1.699243	0.577161
C	-1.777188	-1.942708	-0.580373
C	-4.075892	-2.727583	-1.369427
C	-2.800658	-4.249419	0.182033
C	-3.580290	-0.482696	0.589543
C	-0.391236	-2.357377	-0.309322
C	-3.121466	0.761675	0.743499
C	-4.040067	1.943896	0.758632
C	-1.668059	1.087102	0.896234
C	1.791084	-2.323764	-1.218816
C	2.531434	-1.358173	-0.332075
C	2.036342	-0.087181	-0.061773
C	3.773255	-1.737859	0.166609
C	2.796895	0.798811	0.693264
C	4.519100	-0.846772	0.921921
C	4.041174	0.427121	1.184012
C	1.542852	2.800650	0.268290
C	1.576007	2.778764	-1.121235
C	0.693056	3.672473	0.937812
C	0.723296	3.611822	-1.832730
C	-0.142918	4.508016	0.213457
C	-0.141959	4.474685	-1.174572
H	-2.311390	-1.981716	1.542399
H	-1.880291	-1.273816	-1.427427
H	-5.040118	-3.013023	-0.943021
H	-3.880446	-3.391656	-2.213750
H	-4.174457	-1.715872	-1.763516
H	-2.045145	-4.324418	0.961358
H	-2.526218	-4.936344	-0.621185
H	-3.741648	-4.603912	0.608348
H	-4.651567	-0.634358	0.486227
H	-3.751597	2.671313	-0.005358
H	-3.987458	2.468471	1.716417
H	-5.079019	1.663968	0.583965
H	-1.045456	0.214195	1.083530
H	-1.515379	1.784513	1.722596
H	-1.289300	1.584869	-0.001232
H	2.175122	-2.249905	-2.237618
H	1.954127	-3.351181	-0.885915
H	1.065115	0.211100	-0.435673
H	4.155946	-2.731102	-0.034690
H	5.484093	-1.144045	1.311490
H	4.619325	1.126568	1.774648
H	2.254702	2.126072	-1.654895
H	0.685686	3.688791	2.020621
H	0.744899	3.585695	-2.914711
H	-0.806671	5.181394	0.740653
H	-0.804010	5.118919	-1.738129

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	1.338036
O1	C14	1.420700
O2	C10	1.207859
O3	C21	1.365393
O3	C18	1.364830
C4	C6	1.523263
C4	C5	1.488119
C4	C8	1.508176
C4	C7	1.509489
C5	C6	1.516814
C5	H27	1.088097
C5	C9	1.486191
C6	C10	1.471829
C6	H28	1.084227
C7	H30	1.091821
C7	H31	1.090220
C7	H29	1.092259
C8	H34	1.092187
C8	H32	1.088013
C8	H33	1.091944
C9	H35	1.086881
C9	C11	1.335171
C11	C13	1.497205
C11	C12	1.497232
C12	H37	1.093297
C12	H38	1.090087
C12	H36	1.093632
C13	H40	1.092047
C13	H39	1.088430
C13	H41	1.093927
C14	H43	1.092242
C14	C15	1.505587
C14	H42	1.091283
C15	C16	1.390539
C15	C17	1.391031
C16	H44	1.082615
C16	C18	1.390505
C17	H45	1.083285
C17	C19	1.385935
C18	C20	1.388243
C19	C20	1.385608
C19	H46	1.082288
C20	H47	1.082744
C21	C23	1.389420
C21	C22	1.390093
C22	H48	1.082325
C22	C24	1.388282
C23	H49	1.082957
C23	C25	1.386245
C24	H50	1.082512
C24	C26	1.387938
C25	C26	1.388429
C25	H51	1.082563
C26	H52	1.082102

Solvation input


CPCM Dielectric	-0.02463623Eh
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	-1117.86788933	Eh
Nuclear Repulsion	2327.27369474	Eh
Electronic Energy	-3445.14158407	Eh
One Electron Energy	-6144.05335858	Eh
Two Electron Energy	2698.91177451	Eh
Potential Energy	-2230.67529639	Eh
Kinetic Energy	1112.80740706	Eh
Virial Ratio	2.00454749
Dispersion correction	-0.028042243	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.91211	23.46125	-0.45085
y	-3.73905	4.12559	0.38654
z	-2.29065	1.02660	-1.26405
μ [Debye]			3.54989

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86788933	Eh
Final Single Point Energy	-1117.89593157
CPCM Dielectric	-0.02463623	Eh
Nuclear Repulsion	2327.27369474	Eh
Dispersion correction	-0.028042243	Eh

Report data

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