Phenothrin_RR_CONF338_octanol

Title:	Phenothrin_RR_CONF338_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417397
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_CONF338_octanol
O	-0.083318	-2.417265	-1.281975
O	-1.202649	-0.485203	-1.201759
O	3.616738	2.207224	-0.775485
C	-2.721794	-2.142838	1.042031
C	-3.597078	-1.969103	-0.165705
C	-2.190943	-2.492785	-0.338107
C	-2.955765	-3.308351	1.970286
C	-2.237720	-0.903244	1.753837
C	-4.738361	-2.862647	-0.460466
C	-1.148060	-1.670504	-0.978323
C	-6.005495	-2.465929	-0.610945
C	-7.089602	-3.440373	-0.958048
C	-6.442847	-1.033872	-0.481364
C	1.054915	-1.752126	-1.823655
C	1.772716	-0.910351	-0.805209
C	2.309275	0.309716	-1.191596
C	1.947368	-1.352424	0.503447
C	3.042154	1.068315	-0.289076
C	2.659479	-0.573896	1.403260
C	3.219095	0.636483	1.018588
C	3.695831	3.341189	-0.015894
C	4.855192	4.095165	-0.137240
C	2.649400	3.774958	0.789245
C	4.963950	5.297100	0.546355
C	2.777170	4.974386	1.475521
C	3.929112	5.740648	1.358118
H	-3.727757	-0.934371	-0.466909
H	-2.093305	-3.557212	-0.524669
H	-3.757012	-3.082864	2.677085
H	-2.054828	-3.519789	2.549925
H	-3.226605	-4.222528	1.443006
H	-2.160990	-0.036366	1.100576
H	-1.259929	-1.066330	2.212548
H	-2.935701	-0.644435	2.552814
H	-4.512345	-3.919252	-0.573678
H	-7.864653	-3.457860	-0.187021
H	-6.711557	-4.455614	-1.079622
H	-7.589158	-3.154427	-1.888118
H	-6.378847	-0.510998	-1.440126
H	-5.847250	-0.470733	0.236914
H	-7.484347	-0.972095	-0.161279
H	0.780105	-1.157999	-2.697936
H	1.703911	-2.558740	-2.166988
H	2.167877	0.674203	-2.202539
H	1.536397	-2.301403	0.824254
H	2.796883	-0.918883	2.419912
H	3.790243	1.221651	1.728262
H	5.660529	3.743795	-0.770343
H	1.739415	3.194494	0.877054
H	5.866649	5.885856	0.445404
H	1.961211	5.314791	2.100076
H	4.017153	6.678051	1.891355

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	1.425272
O1	C10	1.335489
O2	C10	1.207411
O3	C21	1.367154
O3	C18	1.365230
C4	C8	1.509168
C4	C5	1.501643
C4	C7	1.508251
C4	C6	1.519555
C5	H27	1.085574
C5	C9	1.479132
C5	C6	1.510358
C6	H28	1.085055
C6	C10	1.474323
C7	H30	1.091959
C7	H29	1.091973
C7	H31	1.089540
C8	H32	1.088170
C8	H33	1.092286
C8	H34	1.092027
C9	C11	1.336285
C9	H35	1.086423
C11	C12	1.498436
C11	C13	1.502949
C12	H38	1.093779
C12	H37	1.090143
C12	H36	1.093386
C13	H41	1.091326
C13	H39	1.093946
C13	H40	1.089855
C14	C15	1.503681
C14	H42	1.092188
C14	H43	1.090733
C15	C16	1.387715
C15	C17	1.392305
C16	C18	1.388210
C16	H44	1.083905
C17	C19	1.386676
C17	H45	1.082763
C18	C20	1.388442
C19	C20	1.387862
C19	H46	1.082348
C20	H47	1.082714
C21	C23	1.389756
C21	C22	1.388280
C22	C24	1.387003
C22	H48	1.082981
C23	C25	1.387778
C23	H49	1.082923
C24	H50	1.082446
C24	C26	1.388014
C25	C26	1.388492
C25	H51	1.082466
C26	H52	1.082043

Solvation input


CPCM Dielectric	-0.02581336Eh
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	-1117.86960417	Eh
Nuclear Repulsion	2169.40018233	Eh
Electronic Energy	-3287.26978650	Eh
One Electron Energy	-5828.58758925	Eh
Two Electron Energy	2541.31780275	Eh
Potential Energy	-2230.67038024	Eh
Kinetic Energy	1112.80077607	Eh
Virial Ratio	2.00455502
Dispersion correction	-0.023503413	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.23757	32.99893	-0.23864
y	-13.56005	12.77940	-0.78066
z	8.29266	-7.46887	0.82378
μ [Debye]			2.94782

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86960417	Eh
Final Single Point Energy	-1117.89310759
CPCM Dielectric	-0.02581336	Eh
Nuclear Repulsion	2169.40018233	Eh
Dispersion correction	-0.023503413	Eh

Report data

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