Bioresmethrin_CONF89_octanol

Title:	Bioresmethrin_CONF89_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454650
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Bioresmethrin_CONF89_octanol
O	-1.590115	1.932412	0.263134
O	-0.866875	0.650438	1.945377
O	2.412550	2.661863	-1.275823
C	-1.880083	-1.558105	-0.115631
C	-2.708410	-1.504976	1.123647
C	-2.434987	-0.223123	0.365936
C	-0.403447	-1.851364	0.000065
C	-2.490722	-2.089426	-1.389165
C	-4.086662	-2.053642	1.200919
C	-1.551555	0.798939	0.959375
C	-5.001902	-1.668770	2.094206
C	-6.364377	-2.290095	2.139085
C	-4.755732	-0.597443	3.111935
C	-0.686675	2.990209	0.632244
C	0.684046	2.730840	0.115039
C	1.742950	1.976583	0.719394
C	1.159952	3.121810	-1.091177
C	2.763717	1.964701	-0.168802
C	4.080820	1.277812	-0.181239
C	4.041693	0.039360	-1.047395
C	4.590070	0.036741	-2.325008
C	3.410567	-1.113576	-0.584881
C	4.512646	-1.096783	-3.125829
C	3.332052	-2.246332	-1.380930
C	3.883248	-2.240682	-2.656890
H	-2.134986	-1.586434	2.043499
H	-3.244375	0.173380	-0.237418
H	0.018226	-1.548958	0.956779
H	-0.229822	-2.924455	-0.105793
H	0.158678	-1.349939	-0.790544
H	-2.437376	-3.180043	-1.417546
H	-3.536353	-1.804712	-1.506895
H	-1.948825	-1.712525	-2.258703
H	-4.349247	-2.838389	0.497192
H	-6.488160	-3.069273	1.386829
H	-7.143210	-1.539659	1.978747
H	-6.562521	-2.733648	3.118576
H	-4.870497	-0.991372	4.125479
H	-5.491248	0.205479	3.011298
H	-3.765450	-0.150297	3.039858
H	-0.691138	3.138798	1.712582
H	-1.108245	3.881446	0.170233
H	1.741520	1.503146	1.687691
H	0.732790	3.712661	-1.887228
H	4.329964	1.008247	0.846431
H	4.862564	1.956993	-0.530354
H	5.084364	0.925816	-2.698937
H	2.974781	-1.124137	0.407937
H	4.944844	-1.084027	-4.118523
H	2.838923	-3.134301	-1.005109
H	3.824150	-3.124338	-3.279494

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	1.439229
O1	C10	1.330789
O2	C10	1.209562
O3	C17	1.347088
O3	C18	1.354566
C4	C8	1.508997
C4	C6	1.523812
C4	C5	1.491562
C4	C7	1.509914
C5	C6	1.513946
C5	C9	1.485457
C5	H26	1.087004
C6	H27	1.084601
C6	C10	1.475545
C7	H30	1.092005
C7	H28	1.088375
C7	H29	1.092189
C8	H31	1.092290
C8	H32	1.090076
C8	H33	1.091697
C9	C11	1.335572
C9	H34	1.086283
C11	C12	1.498131
C11	C13	1.498037
C12	H36	1.093363
C12	H37	1.093345
C12	H35	1.090105
C13	H40	1.088941
C13	H39	1.093524
C13	H38	1.093445
C14	C15	1.487834
C14	H41	1.090518
C14	H42	1.088797
C15	C16	1.433676
C15	C17	1.354364
C16	C18	1.353144
C16	H43	1.077842
C17	H44	1.079476
C18	C19	1.485507
C19	H45	1.091258
C19	C20	1.511794
C19	H46	1.092837
C20	C21	1.390331
C20	C22	1.393377
C21	H47	1.083791
C21	C23	1.390031
C22	H48	1.084301
C22	C24	1.386721
C23	C25	1.387282
C23	H49	1.082774
C24	C25	1.389936
C24	H50	1.083008
C25	H51	1.082579

Solvation input


CPCM Dielectric	-0.02380607Eh
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	-1079.75288272	Eh
Nuclear Repulsion	2139.10634311	Eh
Electronic Energy	-3218.85922584	Eh
One Electron Energy	-5717.68478120	Eh
Two Electron Energy	2498.82555537	Eh
Potential Energy	-2154.61104116	Eh
Kinetic Energy	1074.85815844	Eh
Virial Ratio	2.00455383
Dispersion correction	-0.024869680	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.00592	20.56124	-0.44468
y	-16.17654	16.27021	0.09368
z	4.78220	-5.28416	-0.50196
μ [Debye]			1.72108

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75288272	Eh
Final Single Point Energy	-1079.77775241
CPCM Dielectric	-0.02380607	Eh
Nuclear Repulsion	2139.10634311	Eh
Dispersion correction	-0.024869680	Eh

Report data

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