Bioresmethrin_CONF685_octanol

Title:	Bioresmethrin_CONF685_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454625
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_CONF685_octanol
O	-0.861522	-0.519712	0.316667
O	-2.209838	-2.287776	0.135829
O	3.433150	0.362144	0.589146
C	-4.395747	-0.025265	-0.056692
C	-4.421549	-0.671058	1.296051
C	-3.110290	-0.153750	0.744163
C	-4.633371	-0.884369	-1.273731
C	-4.939574	1.374371	-0.209879
C	-5.013013	-0.011419	2.480309
C	-2.051969	-1.111219	0.368532
C	-6.015283	-0.485001	3.227148
C	-6.507923	0.272635	4.423087
C	-6.732355	-1.773567	2.963630
C	0.264294	-1.339081	-0.039686
C	1.473883	-0.481989	-0.012590
C	1.829617	0.567414	-0.921394
C	2.487012	-0.552452	0.880561
C	3.028544	1.042136	-0.509984
C	3.958670	2.063388	-1.059493
C	5.141637	1.423320	-1.747548
C	5.125063	1.209204	-3.122811
C	6.247389	0.997437	-1.016021
C	6.189540	0.582334	-3.756026
C	7.311625	0.367192	-1.646027
C	7.285970	0.157093	-3.018445
H	-4.514358	-1.751717	1.266093
H	-2.744809	0.777234	1.164270
H	-5.697174	-0.881963	-1.520328
H	-4.096343	-0.494227	-2.141197
H	-4.337352	-1.921659	-1.134408
H	-6.025569	1.349647	-0.324204
H	-4.712745	2.014064	0.642630
H	-4.524991	1.853512	-1.099217
H	-4.578978	0.943693	2.762427
H	-6.443923	-0.337551	5.328335
H	-7.560806	0.545267	4.310239
H	-5.940731	1.187466	4.595876
H	-6.431408	-2.260769	2.038181
H	-7.811032	-1.605187	2.909677
H	-6.573756	-2.481882	3.781415
H	0.107623	-1.761838	-1.034832
H	0.366651	-2.166611	0.665862
H	1.266725	0.911863	-1.775122
H	2.661440	-1.181154	1.740206
H	4.300442	2.727657	-0.260969
H	3.403454	2.679452	-1.767872
H	4.271440	1.536965	-3.705009
H	6.281459	1.162145	0.054573
H	6.162294	0.427095	-4.827231
H	8.164118	0.041030	-1.063612
H	8.116702	-0.332586	-3.510347

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	1.330314
O1	C14	1.437294
O2	C10	1.209694
O3	C17	1.347808
O3	C18	1.354320
C4	C6	1.519959
C4	C8	1.509369
C4	C5	1.499209
C4	C7	1.508545
C5	H26	1.085051
C5	C9	1.478993
C5	C6	1.513799
C6	C10	1.475767
C6	H27	1.084803
C7	H30	1.087662
C7	H28	1.092013
C7	H29	1.092294
C8	H33	1.091960
C8	H32	1.089693
C8	H31	1.092276
C9	H34	1.086377
C9	C11	1.336635
C11	C13	1.498011
C11	C12	1.498992
C12	H35	1.093571
C12	H37	1.090174
C12	H36	1.093447
C13	H40	1.093451
C13	H39	1.093072
C13	H38	1.088297
C14	C15	1.482716
C14	H41	1.092513
C14	H42	1.092282
C15	C17	1.352447
C15	C16	1.433080
C16	C18	1.353531
C16	H43	1.079048
C17	H44	1.079204
C18	C19	1.486624
C19	H45	1.093482
C19	H46	1.090688
C19	C20	1.510800
C20	C21	1.391930
C20	C22	1.392550
C21	C23	1.388178
C21	H47	1.083999
C22	H48	1.083726
C22	C24	1.388061
C23	H49	1.082738
C23	C25	1.388169
C24	H50	1.082743
C24	C25	1.388644
C25	H51	1.082529

Solvation input


CPCM Dielectric	-0.02643316Eh
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	-1079.75586115	Eh
Nuclear Repulsion	1985.87217416	Eh
Electronic Energy	-3065.62803531	Eh
One Electron Energy	-5410.69489109	Eh
Two Electron Energy	2345.06685577	Eh
Potential Energy	-2154.61400869	Eh
Kinetic Energy	1074.85814754	Eh
Virial Ratio	2.00455661
Dispersion correction	-0.020985083	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.52574	34.35772	-0.16802
y	1.41019	-0.41512	0.99507
z	6.69288	-6.75024	-0.05736
μ [Debye]			2.56921

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75586115	Eh
Final Single Point Energy	-1079.77684623
CPCM Dielectric	-0.02643316	Eh
Nuclear Repulsion	1985.87217416	Eh
Dispersion correction	-0.020985083	Eh

Report data

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