Bioresmethrin_CONF208_water

Title:	Bioresmethrin_CONF208_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454677
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_CONF208_water
O	-1.594578	1.813769	-0.388305
O	-1.372949	1.193817	1.750182
O	2.741943	2.167744	0.347434
C	-2.096822	-1.610616	0.506850
C	-3.279798	-1.053256	1.240430
C	-2.570568	-0.196110	0.211998
C	-0.817767	-1.846873	1.271764
C	-2.317755	-2.622100	-0.591699
C	-4.660047	-1.497450	0.955271
C	-1.793030	0.981883	0.633799
C	-5.550649	-1.956582	1.840528
C	-6.918896	-2.379788	1.396791
C	-5.296250	-2.112590	3.308230
C	-0.793554	2.986820	-0.158458
C	0.656778	2.668637	-0.227860
C	1.441823	2.496894	-1.414344
C	1.502151	2.452266	0.806449
C	2.697288	2.197709	-1.010564
C	3.948318	1.885640	-1.745608
C	4.344538	0.435187	-1.605277
C	3.642772	-0.551155	-2.294948
C	5.393920	0.056495	-0.775810
C	3.987976	-1.887926	-2.163927
C	5.741726	-1.282508	-0.641263
C	5.040461	-2.258063	-1.334863
H	-3.072129	-0.781249	2.270045
H	-3.075379	-0.080174	-0.740985
H	-0.713330	-1.210101	2.146997
H	-0.788567	-2.881369	1.619010
H	0.054778	-1.692342	0.633378
H	-2.449809	-3.619512	-0.167587
H	-3.192869	-2.402043	-1.201431
H	-1.452770	-2.657583	-1.256346
H	-4.968930	-1.444692	-0.084847
H	-7.099483	-3.431070	1.635444
H	-7.062984	-2.248168	0.324622
H	-7.694293	-1.809314	1.914452
H	-5.398240	-3.160580	3.601508
H	-6.038108	-1.559061	3.888947
H	-4.309684	-1.778497	3.622256
H	-1.058137	3.453277	0.790425
H	-1.074902	3.670318	-0.957461
H	1.107572	2.593456	-2.435560
H	1.374955	2.477076	1.877233
H	4.760989	2.527621	-1.396323
H	3.782311	2.128644	-2.796306
H	2.821109	-0.268647	-2.943267
H	5.949347	0.813561	-0.235178
H	3.438302	-2.641910	-2.712592
H	6.564089	-1.561710	0.004676
H	5.312686	-3.300544	-1.233400

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	1.332709
O1	C14	1.438929
O2	C10	1.211485
O3	C17	1.352306
O3	C18	1.359062
C4	C7	1.508938
C4	C6	1.520592
C4	C5	1.499407
C4	C8	1.509543
C5	H26	1.084998
C5	C9	1.477739
C5	C6	1.515051
C6	C10	1.473143
C6	H27	1.084644
C7	H30	1.092132
C7	H28	1.087391
C7	H29	1.091611
C8	H31	1.091852
C8	H33	1.091427
C8	H32	1.089047
C9	H34	1.086295
C9	C11	1.337032
C11	C13	1.497734
C11	C12	1.499368
C12	H35	1.093051
C12	H36	1.089785
C12	H37	1.093002
C13	H38	1.093022
C13	H40	1.087908
C13	H39	1.092694
C14	C15	1.486445
C14	H41	1.089938
C14	H42	1.088454
C15	C17	1.353243
C15	C16	1.433016
C16	H43	1.078856
C16	C18	1.352310
C17	H44	1.078598
C18	C19	1.484167
C19	C20	1.510131
C19	H46	1.091135
C19	H45	1.092966
C20	C22	1.390189
C20	C21	1.393195
C21	C23	1.386827
C21	H47	1.084093
C22	C24	1.389964
C22	H48	1.083481
C23	C25	1.389990
C23	H49	1.082436
C24	H50	1.082346
C24	C25	1.387286
C25	H51	1.082205

Solvation input


CPCM Dielectric	-0.03071559Eh
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	-1079.74172794	Eh
Nuclear Repulsion	2079.74435561	Eh
Electronic Energy	-3159.48608356	Eh
One Electron Energy	-5599.11235310	Eh
Two Electron Energy	2439.62626954	Eh
Potential Energy	-2154.59902792	Eh
Kinetic Energy	1074.85729998	Eh
Virial Ratio	2.00454426
Dispersion correction	-0.022193161	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.75446	22.42216	-0.33230
y	-19.54080	19.29725	-0.24354
z	4.94275	-6.08633	-1.14358
μ [Debye]			3.08964

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74172794	Eh
Final Single Point Energy	-1079.76392111
CPCM Dielectric	-0.03071559	Eh
Nuclear Repulsion	2079.74435561	Eh
Dispersion correction	-0.022193161	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License