Bioresmethrin_CONF101_water

Title:	Bioresmethrin_CONF101_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454658
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_CONF101_water
O	-1.934894	2.407852	0.721407
O	-1.720048	1.408386	-1.264449
O	2.334460	2.023815	0.917031
C	-3.872567	-0.594373	-0.261048
C	-2.545110	-1.110734	0.189927
C	-2.945573	0.337164	0.492206
C	-4.115508	-0.433698	-1.742737
C	-5.124724	-0.990230	0.486901
C	-2.374605	-2.063791	1.301102
C	-2.158375	1.409831	-0.135243
C	-1.311197	-2.846007	1.519455
C	-1.285839	-3.788055	2.685225
C	-0.076504	-2.876534	0.670660
C	-0.996997	3.428257	0.331981
C	0.395669	2.900123	0.277498
C	1.186306	2.613792	-0.882225
C	1.150884	2.523886	1.336548
C	2.350375	2.085243	-0.440845
C	3.527570	1.507969	-1.137011
C	3.551895	0.001126	-1.022225
C	2.591264	-0.763709	-1.681435
C	4.505384	-0.644706	-0.243567
C	2.587166	-2.145540	-1.567471
C	4.501383	-2.029981	-0.123676
C	3.542131	-2.783765	-0.783978
H	-1.815318	-1.187069	-0.608577
H	-3.231311	0.532537	1.519416
H	-3.202555	-0.316531	-2.320672
H	-4.626059	-1.322229	-2.118936
H	-4.760135	0.423291	-1.946161
H	-4.994705	-0.994163	1.568344
H	-5.932615	-0.292422	0.260274
H	-5.454290	-1.986016	0.184662
H	-3.195528	-2.126342	2.008983
H	-2.194610	-3.729198	3.283716
H	-0.435473	-3.578461	3.339199
H	-1.168272	-4.822195	2.350752
H	-0.089516	-2.165820	-0.153293
H	0.082115	-3.874015	0.250857
H	0.804748	-2.656776	1.279793
H	-1.100273	4.189208	1.103099
H	-1.286802	3.874787	-0.619653
H	0.913709	2.779373	-1.912537
H	0.983132	2.549051	2.402264
H	4.454180	1.926669	-0.737309
H	3.472046	1.803710	-2.185937
H	1.838115	-0.271981	-2.286661
H	5.257869	-0.061821	0.274176
H	1.837067	-2.726682	-2.088272
H	5.251241	-2.518912	0.484815
H	3.539964	-3.862305	-0.694833

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	1.439628
O1	C10	1.334106
O2	C10	1.211296
O3	C18	1.359358
O3	C17	1.351635
C4	C7	1.510046
C4	C6	1.514751
C4	C5	1.494038
C4	C8	1.511300
C5	H26	1.084450
C5	C9	1.473804
C5	C6	1.532368
C6	H27	1.083964
C6	C10	1.471050
C7	H28	1.086840
C7	H30	1.091492
C7	H29	1.091639
C8	H33	1.091582
C8	H31	1.089238
C8	H32	1.091322
C9	C11	1.338050
C9	H34	1.085782
C11	C12	1.499039
C11	C13	1.498617
C12	H36	1.093039
C12	H35	1.089734
C12	H37	1.093224
C13	H38	1.088201
C13	H40	1.093591
C13	H39	1.093784
C14	H41	1.088272
C14	H42	1.090405
C14	C15	1.490440
C15	C17	1.354065
C15	C16	1.432498
C16	C18	1.352493
C16	H43	1.078549
C17	H44	1.079131
C18	C19	1.484480
C19	H45	1.092555
C19	C20	1.511404
C19	H46	1.091234
C20	C22	1.390161
C20	C21	1.393679
C21	H47	1.084126
C21	C23	1.386529
C22	C24	1.390459
C22	H48	1.083534
C23	H49	1.082409
C23	C25	1.390378
C24	H50	1.082406
C24	C25	1.387211
C25	H51	1.082220

Solvation input


CPCM Dielectric	-0.03047162Eh
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	-1079.73898020	Eh
Nuclear Repulsion	2178.31483946	Eh
Electronic Energy	-3258.05381966	Eh
One Electron Energy	-5796.58193564	Eh
Two Electron Energy	2538.52811598	Eh
Potential Energy	-2154.59238997	Eh
Kinetic Energy	1074.85340978	Eh
Virial Ratio	2.00454534
Dispersion correction	-0.024859503	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.19488	14.03458	-0.16030
y	-18.89428	18.76205	-0.13222
z	2.48904	-1.81889	0.67015
μ [Debye]			1.78340

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.7389802	Eh
Final Single Point Energy	-1079.7638397
CPCM Dielectric	-0.03047162	Eh
Nuclear Repulsion	2178.31483946	Eh
Dispersion correction	-0.024859503	Eh

Report data

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