Bioresmethrin_CONF34_water

Title:	Bioresmethrin_CONF34_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454710
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_CONF34_water
O	-1.849073	2.229586	-0.213426
O	-1.226240	1.427486	1.780155
O	2.508093	2.753053	0.275914
C	-1.401269	-1.198124	-0.029043
C	-2.403529	-1.213764	1.090890
C	-2.314019	-0.002266	0.199277
C	0.064771	-1.116476	0.322038
C	-1.662335	-2.002341	-1.277861
C	-3.625886	-2.045150	1.050519
C	-1.748147	1.262809	0.700990
C	-3.984281	-2.962882	1.954095
C	-5.267542	-3.723868	1.810889
C	-3.178956	-3.320377	3.166075
C	-1.079951	3.426996	-0.002524
C	0.366193	3.126697	-0.166470
C	0.997368	2.590984	-1.335656
C	1.332116	3.195302	0.776998
C	2.293501	2.377179	-1.011724
C	3.420035	1.735062	-1.740240
C	3.409324	0.239031	-1.526865
C	2.885115	-0.607709	-2.498902
C	3.866174	-0.312529	-0.331993
C	2.818084	-1.978555	-2.284892
C	3.799402	-1.681824	-0.115216
C	3.274524	-2.519830	-1.091300
H	-1.961748	-1.080107	2.072893
H	-3.094017	0.115914	-0.545935
H	0.253693	-0.624432	1.274248
H	0.478706	-2.123987	0.391886
H	0.624237	-0.583899	-0.450705
H	-2.711641	-2.002751	-1.570048
H	-1.086264	-1.602635	-2.114714
H	-1.355295	-3.040235	-1.133714
H	-4.288879	-1.880307	0.205784
H	-5.080596	-4.798301	1.737107
H	-5.832565	-3.418477	0.930324
H	-5.905572	-3.582038	2.687121
H	-2.207487	-2.832250	3.206253
H	-3.007500	-4.398910	3.203332
H	-3.721138	-3.064914	4.080226
H	-1.292869	3.866681	0.972838
H	-1.436312	4.115267	-0.767176
H	0.537314	2.378751	-2.288286
H	1.332719	3.528975	1.802847
H	4.370123	2.161899	-1.411540
H	3.320073	1.957677	-2.803014
H	2.524255	-0.190950	-3.431853
H	4.281080	0.331284	0.434680
H	2.408249	-2.622796	-3.052158
H	4.160887	-2.096051	0.817201
H	3.222212	-3.587408	-0.921901

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	1.438687
O1	C10	1.334541
O2	C10	1.210001
O3	C18	1.358434
O3	C17	1.352624
C4	C8	1.508134
C4	C6	1.521617
C4	C5	1.503004
C4	C7	1.509701
C5	H26	1.085064
C5	C6	1.506889
C5	C9	1.478847
C6	H27	1.085221
C6	C10	1.473887
C7	H29	1.091467
C7	H28	1.088349
C7	H30	1.092599
C8	H32	1.091763
C8	H31	1.089227
C8	H33	1.091914
C9	C11	1.336835
C9	H34	1.086421
C11	C13	1.498415
C11	C12	1.498788
C12	H36	1.089913
C12	H35	1.093069
C12	H37	1.093152
C13	H38	1.087950
C13	H39	1.092712
C13	H40	1.093112
C14	C15	1.486065
C14	H42	1.088762
C14	H41	1.090866
C15	C17	1.351978
C15	C16	1.432608
C16	C18	1.352999
C16	H43	1.078979
C17	H44	1.078751
C18	C19	1.487323
C19	C20	1.511209
C19	H45	1.092200
C19	H46	1.090430
C20	C22	1.393072
C20	C21	1.391625
C21	H47	1.083654
C21	C23	1.389069
C22	C24	1.387955
C22	H48	1.083711
C23	H49	1.082455
C23	C25	1.387796
C24	H50	1.082431
C24	C25	1.389421
C25	H51	1.082199

Solvation input


CPCM Dielectric	-0.03118076Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1079.73988928	Eh
Nuclear Repulsion	2188.52939741	Eh
Electronic Energy	-3268.26928670	Eh
One Electron Energy	-5816.86010269	Eh
Two Electron Energy	2548.59081600	Eh
Potential Energy	-2154.60171485	Eh
Kinetic Energy	1074.86182557	Eh
Virial Ratio	2.00453832
Dispersion correction	-0.026903514	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.35303	14.18330	-0.16973
y	-23.17108	22.79428	-0.37680
z	2.80683	-4.01112	-1.20429
μ [Debye]			3.23628

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73988928	Eh
Final Single Point Energy	-1079.7667928
CPCM Dielectric	-0.03118076	Eh
Nuclear Repulsion	2188.52939741	Eh
Dispersion correction	-0.026903514	Eh

Report data

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