Bioresmethrin_CONF8_water

Title:	Bioresmethrin_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454788
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_CONF8_water
O	-1.741172	2.187024	1.037172
O	-2.555513	1.877243	-1.023726
O	1.888249	1.926404	-1.334486
C	-4.143941	-0.515160	0.288412
C	-2.870407	-0.993215	-0.309512
C	-2.847897	0.192012	0.651055
C	-5.165456	0.156820	-0.595345
C	-4.764767	-1.308399	1.413362
C	-2.184843	-2.251149	0.078573
C	-2.405241	1.485936	0.113960
C	-0.857973	-2.406979	0.049242
C	-0.210245	-3.694938	0.453817
C	0.083805	-1.313558	-0.357075
C	-0.924559	3.281787	0.582926
C	0.357408	2.752444	0.045010
C	1.502599	2.345559	0.804602
C	0.651666	2.465870	-1.244987
C	2.402574	1.856176	-0.079062
C	3.751944	1.253376	0.077878
C	3.715405	-0.250919	-0.053694
C	3.496679	-1.045862	1.068263
C	3.856670	-0.865125	-1.294745
C	3.420772	-2.426805	0.954684
C	3.779164	-2.247123	-1.412129
C	3.558815	-3.032049	-0.288048
H	-2.729812	-0.696393	-1.346201
H	-2.479960	-0.023664	1.647203
H	-4.726666	0.650840	-1.458857
H	-5.870775	-0.587761	-0.969004
H	-5.738326	0.898598	-0.035923
H	-5.381362	-2.116758	1.015441
H	-4.020018	-1.752605	2.073757
H	-5.408387	-0.671303	2.022101
H	-2.804803	-3.085818	0.393403
H	-0.940354	-4.442710	0.763181
H	0.485076	-3.538684	1.282766
H	0.378830	-4.113605	-0.366184
H	0.610954	-0.916868	0.514968
H	-0.410076	-0.480362	-0.854147
H	0.851304	-1.696300	-1.033424
H	-0.754361	3.890552	1.468741
H	-1.454781	3.891078	-0.148298
H	1.633539	2.418348	1.873095
H	0.111879	2.598039	-2.169430
H	4.128970	1.531114	1.062660
H	4.438306	1.678300	-0.658898
H	3.383285	-0.578902	2.039749
H	4.033908	-0.260688	-2.176507
H	3.252758	-3.030667	1.837190
H	3.892302	-2.711127	-2.383544
H	3.498307	-4.108825	-0.378872

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	1.335976
O1	C14	1.439341
O2	C10	1.212449
O3	C18	1.358511
O3	C17	1.352099
C4	C6	1.520307
C4	C7	1.508667
C4	C5	1.485913
C4	C8	1.510022
C5	H26	1.087472
C5	C9	1.484253
C5	C6	1.525765
C6	C10	1.469236
C6	H27	1.083607
C7	H28	1.087311
C7	H30	1.091498
C7	H29	1.091557
C8	H32	1.089996
C8	H33	1.091193
C8	H31	1.091776
C9	C11	1.336311
C9	H34	1.086343
C11	C13	1.499203
C11	C12	1.497355
C12	H35	1.089921
C12	H36	1.093180
C12	H37	1.093020
C13	H40	1.092243
C13	H38	1.093484
C13	H39	1.088676
C14	H41	1.088224
C14	H42	1.089523
C14	C15	1.487615
C15	C16	1.433178
C15	C17	1.353811
C16	H43	1.078944
C16	C18	1.352891
C17	H44	1.078626
C18	C19	1.486202
C19	C20	1.510480
C19	H45	1.090451
C19	H46	1.092928
C20	C21	1.392323
C20	C22	1.391910
C21	H47	1.083833
C21	C23	1.387684
C22	C24	1.389138
C22	H48	1.083634
C23	C25	1.389158
C23	H49	1.082449
C24	C25	1.388604
C24	H50	1.082473
C25	H51	1.082292

Solvation input


CPCM Dielectric	-0.02802153Eh
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	-1079.73949743	Eh
Nuclear Repulsion	2222.91272498	Eh
Electronic Energy	-3302.65222241	Eh
One Electron Energy	-5885.42726880	Eh
Two Electron Energy	2582.77504640	Eh
Potential Energy	-2154.60149497	Eh
Kinetic Energy	1074.86199755	Eh
Virial Ratio	2.00453779
Dispersion correction	-0.029145756	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.29999	11.96929	0.66930
y	-16.07494	15.65021	-0.42473
z	4.15960	-2.95840	1.20120
μ [Debye]			3.65810

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73949743	Eh
Final Single Point Energy	-1079.76864318
CPCM Dielectric	-0.02802153	Eh
Nuclear Repulsion	2222.91272498	Eh
Dispersion correction	-0.029145756	Eh

Report data

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