Phenothrin_RS_CONF339_octanol

Title:	Phenothrin_RS_CONF339_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410127
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_CONF339_octanol
O	-1.303936	2.317512	0.566473
O	-0.798597	0.158119	0.803103
O	3.743180	0.550011	-2.066172
C	-3.742894	-0.203467	-0.241419
C	-3.863097	-0.291896	1.248913
C	-3.093776	0.867161	0.620620
C	-4.960136	0.250722	-1.010876
C	-2.908886	-1.203390	-1.002717
C	-3.224100	-1.351961	2.052265
C	-1.630902	1.025841	0.686522
C	-3.811302	-2.049447	3.031905
C	-3.048215	-3.106623	3.773419
C	-5.226529	-1.878082	3.495485
C	0.083359	2.633436	0.456118
C	0.674489	2.132720	-0.832905
C	1.933994	1.550117	-0.826464
C	-0.019179	2.266721	-2.033084
C	2.489816	1.091534	-2.014486
C	0.548159	1.808709	-3.211777
C	1.800955	1.212183	-3.211549
C	4.169676	-0.318550	-1.100200
C	5.518889	-0.276373	-0.774776
C	3.327167	-1.249300	-0.503151
C	6.027261	-1.174587	0.152165
C	3.848503	-2.133324	0.430749
C	5.195878	-2.102602	0.763778
H	-4.820597	0.043392	1.631790
H	-3.622685	1.813003	0.634498
H	-5.556282	0.970031	-0.447493
H	-5.603545	-0.598933	-1.249543
H	-4.673100	0.722946	-1.952919
H	-3.531650	-2.057244	-1.278334
H	-2.057903	-1.589537	-0.448449
H	-2.529987	-0.762979	-1.927543
H	-2.192707	-1.592379	1.827056
H	-2.009172	-3.170639	3.449720
H	-3.504901	-4.090818	3.636097
H	-3.053684	-2.913873	4.849908
H	-5.739194	-2.843691	3.513752
H	-5.819908	-1.205441	2.878176
H	-5.253107	-1.498390	4.521321
H	0.639635	2.251845	1.315123
H	0.119314	3.722732	0.497697
H	2.472533	1.447973	0.108642
H	-1.000577	2.723812	-2.053987
H	0.007454	1.907964	-4.144124
H	2.241292	0.845580	-4.130267
H	6.164871	0.451820	-1.249377
H	2.275442	-1.293925	-0.756798
H	7.079852	-1.139398	0.402070
H	3.190558	-2.856548	0.895311
H	5.594664	-2.797594	1.490874

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	1.337809
O1	C14	1.427086
O2	C10	1.208000
O3	C18	1.366324
O3	C21	1.367260
C4	C8	1.508307
C4	C7	1.509977
C4	C5	1.497784
C4	C6	1.520102
C5	H27	1.084352
C5	C6	1.526440
C5	C9	1.475612
C6	H28	1.083769
C6	C10	1.472930
C7	H31	1.092168
C7	H29	1.090961
C7	H30	1.092177
C8	H34	1.092167
C8	H33	1.086506
C8	H32	1.092184
C9	H35	1.082724
C9	C11	1.338278
C11	C13	1.499046
C11	C12	1.499922
C12	H36	1.090179
C12	H37	1.093645
C12	H38	1.093623
C13	H41	1.094172
C13	H39	1.093417
C13	H40	1.088859
C14	C15	1.503905
C14	H42	1.092220
C14	H43	1.090682
C15	C16	1.387739
C15	C17	1.392681
C16	H44	1.083919
C16	C18	1.389472
C17	H45	1.082826
C17	C19	1.385989
C18	C20	1.386379
C19	C20	1.387567
C19	H46	1.082351
C20	H47	1.082745
C21	C22	1.388544
C21	C23	1.390174
C22	H48	1.082961
C22	C24	1.387246
C23	H49	1.082799
C23	C25	1.387609
C24	H50	1.082423
C24	C26	1.387977
C25	C26	1.388262
C25	H51	1.082480
C26	H52	1.081995

Solvation input


CPCM Dielectric	-0.02493199Eh
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	-1117.86698214	Eh
Nuclear Repulsion	2232.34699339	Eh
Electronic Energy	-3350.21397552	Eh
One Electron Energy	-5954.76504537	Eh
Two Electron Energy	2604.55106985	Eh
Potential Energy	-2230.66670390	Eh
Kinetic Energy	1112.79972177	Eh
Virial Ratio	2.00455361
Dispersion correction	-0.023995863	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.94442	27.75435	-1.19006
y	-12.96191	13.36571	0.40380
z	11.23605	-10.98178	0.25428
μ [Debye]			3.25902

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86698214	Eh
Final Single Point Energy	-1117.890978
CPCM Dielectric	-0.02493199	Eh
Nuclear Repulsion	2232.34699339	Eh
Dispersion correction	-0.023995863	Eh

Report data

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