Bioresmethrin_CONF795_water

Title:	Bioresmethrin_CONF795_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454787
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_CONF795_water
O	-1.252307	1.044611	-0.201579
O	-2.951012	0.789238	-1.629554
O	2.452856	3.287978	0.333897
C	-4.475788	0.153045	1.079773
C	-4.233485	-1.095323	0.305480
C	-3.073691	-0.155660	0.570640
C	-5.293431	1.253730	0.451379
C	-4.640034	0.071798	2.577886
C	-4.256432	-2.443077	0.931431
C	-2.460275	0.593196	-0.538495
C	-3.521583	-3.481219	0.523569
C	-3.614357	-4.818982	1.190651
C	-2.550899	-3.402991	-0.613443
C	-0.526996	1.809396	-1.180802
C	0.792462	2.145342	-0.593101
C	1.911775	1.270312	-0.403881
C	1.183164	3.352013	-0.125238
C	2.892196	2.013217	0.160598
C	4.276178	1.706519	0.615331
C	4.799077	0.444164	-0.014954
C	5.168678	0.436208	-1.358567
C	4.907033	-0.732856	0.716946
C	5.638264	-0.723076	-1.956262
C	5.378224	-1.897187	0.121152
C	5.744442	-1.895370	-1.216648
H	-4.590714	-1.058873	-0.721236
H	-2.374151	-0.462712	1.339688
H	-5.247444	1.253164	-0.635502
H	-6.341641	1.132205	0.731078
H	-4.971951	2.235199	0.804692
H	-4.004409	-0.690357	3.028544
H	-4.387886	1.027306	3.041032
H	-5.674879	-0.158004	2.839511
H	-4.939672	-2.586919	1.763823
H	-3.911944	-5.592442	0.478312
H	-4.331714	-4.821369	2.011003
H	-2.643168	-5.123973	1.588667
H	-1.540087	-3.642323	-0.272897
H	-2.520453	-2.424738	-1.089843
H	-2.798469	-4.140840	-1.380668
H	-1.080525	2.716748	-1.429420
H	-0.407665	1.220602	-2.092147
H	1.969259	0.225778	-0.667007
H	0.687827	4.308937	-0.068660
H	4.298241	1.614744	1.705385
H	4.930150	2.546512	0.364906
H	5.087807	1.346905	-1.940614
H	4.622584	-0.740567	1.762416
H	5.924584	-0.712175	-2.999991
H	5.458702	-2.805053	0.704908
H	6.112813	-2.800342	-1.682070

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	1.438697
O1	C10	1.332845
O2	C10	1.212297
O3	C18	1.359437
O3	C17	1.351674
C4	C8	1.509278
C4	C6	1.523283
C4	C7	1.508286
C4	C5	1.488846
C5	H26	1.087698
C5	C9	1.486197
C5	C6	1.516047
C6	C10	1.472157
C6	H27	1.084007
C7	H30	1.091541
C7	H28	1.087854
C7	H29	1.091670
C8	H31	1.089950
C8	H33	1.091861
C8	H32	1.091365
C9	C11	1.335700
C9	H34	1.086455
C11	C12	1.497737
C11	C13	1.497045
C12	H37	1.092998
C12	H36	1.089763
C12	H35	1.092806
C13	H38	1.093157
C13	H40	1.092861
C13	H39	1.088514
C14	H42	1.091544
C14	C15	1.482977
C14	H41	1.091555
C15	C17	1.351887
C15	C16	1.433298
C16	C18	1.353429
C16	H43	1.078699
C17	H44	1.079010
C18	C19	1.488708
C19	H46	1.093609
C19	H45	1.094133
C19	C20	1.504733
C20	C22	1.390219
C20	C21	1.393544
C21	C23	1.386250
C21	H47	1.083830
C22	C24	1.390201
C22	H48	1.083503
C23	C25	1.390171
C23	H49	1.082344
C24	H50	1.082344
C24	C25	1.387021
C25	H51	1.082261

Solvation input


CPCM Dielectric	-0.02935988Eh
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	-1079.74024874	Eh
Nuclear Repulsion	2041.75185628	Eh
Electronic Energy	-3121.49210503	Eh
One Electron Energy	-5522.49435105	Eh
Two Electron Energy	2401.00224602	Eh
Potential Energy	-2154.58927586	Eh
Kinetic Energy	1074.84902712	Eh
Virial Ratio	2.00455061
Dispersion correction	-0.021927961	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.13401	21.75684	0.62284
y	-16.85246	16.43875	-0.41371
z	6.84600	-5.95518	0.89082
μ [Debye]			2.95620

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74024874	Eh
Final Single Point Energy	-1079.7621767
CPCM Dielectric	-0.02935988	Eh
Nuclear Repulsion	2041.75185628	Eh
Dispersion correction	-0.021927961	Eh

Report data

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