Bioresmethrin_CONF491_octanol

Title:	Bioresmethrin_CONF491_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454576
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_CONF491_octanol
O	-1.700748	1.934093	0.007238
O	-1.653796	-0.028153	-1.065404
O	2.336963	0.987867	0.766185
C	-4.456586	-0.397088	0.310396
C	-3.418356	-1.124827	1.108450
C	-3.190684	0.326661	0.739804
C	-4.672781	-0.792714	-1.129214
C	-5.726177	0.042668	0.998394
C	-3.618377	-1.475222	2.533419
C	-2.119851	0.683868	-0.208848
C	-3.740024	-2.711382	3.025968
C	-3.936097	-2.940637	4.494108
C	-3.707033	-3.956687	2.194326
C	-0.645577	2.448880	-0.800028
C	0.694033	1.992812	-0.334706
C	1.950378	2.423562	-0.868479
C	0.994411	1.124201	0.657697
C	2.911531	1.780365	-0.163508
C	4.395707	1.761606	-0.269760
C	4.891463	0.697136	-1.221110
C	4.855004	-0.650520	-0.868926
C	5.374163	1.047357	-2.478018
C	5.290714	-1.623964	-1.756591
C	5.813764	0.075128	-3.367303
C	5.772163	-1.264488	-3.009168
H	-2.827807	-1.827307	0.528250
H	-3.332620	1.044410	1.540822
H	-3.790061	-1.225055	-1.594778
H	-5.467429	-1.539993	-1.183686
H	-4.987865	0.062641	-1.730875
H	-6.203870	0.852485	0.443348
H	-6.436621	-0.785184	1.050620
H	-5.556943	0.396047	2.014977
H	-3.674377	-0.643431	3.230205
H	-4.881264	-3.454927	4.688527
H	-3.937912	-2.009492	5.060996
H	-3.148591	-3.580687	4.901486
H	-2.892640	-4.614395	2.508972
H	-3.590478	-3.768796	1.128649
H	-4.629594	-4.527743	2.328186
H	-0.725830	3.533333	-0.714865
H	-0.799822	2.197209	-1.852244
H	2.110930	3.120327	-1.676855
H	0.399413	0.554068	1.354177
H	4.831499	1.612495	0.721549
H	4.728238	2.741415	-0.615075
H	4.486685	-0.944062	0.107269
H	5.409940	2.092041	-2.764749
H	5.257275	-2.667116	-1.468257
H	6.189867	0.366911	-4.339839
H	6.114506	-2.024583	-3.699760

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	1.424805
O1	C10	1.336190
O2	C10	1.207423
O3	C18	1.350004
O3	C17	1.353810
C4	C8	1.509499
C4	C6	1.520103
C4	C7	1.508555
C4	C5	1.498137
C5	C6	1.514778
C5	C9	1.480987
C5	H26	1.085752
C6	C10	1.474524
C6	H27	1.084868
C7	H28	1.087595
C7	H30	1.092202
C7	H29	1.092181
C8	H33	1.089476
C8	H32	1.092153
C8	H31	1.091820
C9	C11	1.336224
C9	H34	1.086519
C11	C12	1.498812
C11	C13	1.497832
C12	H37	1.093520
C12	H36	1.090136
C12	H35	1.093450
C13	H39	1.088373
C13	H40	1.093226
C13	H38	1.093077
C14	H41	1.090748
C14	H42	1.092835
C14	C15	1.489657
C15	C17	1.352618
C15	C16	1.431385
C16	H43	1.079227
C16	C18	1.354438
C17	H44	1.078962
C18	C19	1.488093
C19	H46	1.090800
C19	H45	1.093088
C19	C20	1.511270
C20	C22	1.391212
C20	C21	1.393391
C21	H47	1.083874
C21	C23	1.387583
C22	H48	1.083909
C22	C24	1.388995
C23	C25	1.389232
C23	H49	1.082784
C24	H50	1.082782
C24	C25	1.387286
C25	H51	1.082525

Solvation input


CPCM Dielectric	-0.02725136Eh
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	-1079.75285970	Eh
Nuclear Repulsion	2042.05712220	Eh
Electronic Energy	-3121.80998190	Eh
One Electron Energy	-5523.46055465	Eh
Two Electron Energy	2401.65057274	Eh
Potential Energy	-2154.59992123	Eh
Kinetic Energy	1074.84706153	Eh
Virial Ratio	2.00456418
Dispersion correction	-0.021935215	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.73176	25.24646	-0.48530
y	-14.11814	14.72751	0.60937
z	9.31667	-8.86192	0.45475
μ [Debye]			2.29275

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.7528597	Eh
Final Single Point Energy	-1079.77479491
CPCM Dielectric	-0.02725136	Eh
Nuclear Repulsion	2042.0571222	Eh
Dispersion correction	-0.021935215	Eh

Report data

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