Bioresmethrin_CONF200_water

Title:	Bioresmethrin_CONF200_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454676
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_CONF200_water
O	-1.544366	1.517679	-0.292820
O	-1.291050	0.708954	1.776548
O	2.137070	-0.440555	-0.871342
C	-3.195612	-1.498500	0.543336
C	-3.934150	-0.656367	1.540955
C	-3.151425	0.018132	0.434874
C	-1.978410	-2.261853	1.006648
C	-3.956643	-2.212938	-0.547246
C	-5.405954	-0.542692	1.546086
C	-1.917067	0.759795	0.742354
C	-6.209435	-0.636135	2.610998
C	-7.695567	-0.506739	2.460380
C	-5.748804	-0.879268	4.015479
C	-0.302141	2.214570	-0.186467
C	0.857931	1.287833	-0.317046
C	2.170587	1.485393	0.217957
C	0.897774	0.103386	-0.969552
C	2.904789	0.407611	-0.146713
C	4.325335	0.031809	0.074130
C	5.142561	0.145078	-1.190348
C	5.786770	1.338486	-1.504637
C	5.236623	-0.922922	-2.077904
C	6.512492	1.463388	-2.681026
C	5.959789	-0.799984	-3.257110
C	6.600178	0.393650	-3.562195
H	-3.454744	-0.609872	2.512781
H	-3.729638	0.426885	-0.386718
H	-1.518119	-1.840092	1.897610
H	-2.261463	-3.288688	1.244919
H	-1.219706	-2.304979	0.221973
H	-4.778596	-1.622578	-0.949337
H	-3.290645	-2.456089	-1.377101
H	-4.371367	-3.150251	-0.171009
H	-5.871576	-0.365140	0.580839
H	-8.202537	-1.415030	2.796475
H	-7.990284	-0.319467	1.428042
H	-8.084004	0.308150	3.076707
H	-6.094738	-0.080515	4.676190
H	-4.668430	-0.952859	4.120832
H	-6.181898	-1.805073	4.402677
H	-0.245901	2.777845	0.746834
H	-0.319029	2.938819	-1.001117
H	2.514919	2.322954	0.804264
H	0.163519	-0.467726	-1.515731
H	4.384662	-0.985948	0.468432
H	4.729416	0.694430	0.840244
H	5.722535	2.176260	-0.820087
H	4.747710	-1.861157	-1.843642
H	7.013132	2.395960	-2.907630
H	6.026618	-1.639900	-3.936605
H	7.167102	0.488756	-4.479097

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	1.335994
O1	C14	1.428318
O2	C10	1.209975
O3	C18	1.354203
O3	C17	1.356971
C4	C5	1.499957
C4	C7	1.509618
C4	C8	1.509622
C4	C6	1.521147
C5	C9	1.476196
C5	C6	1.513612
C5	H26	1.084637
C6	C10	1.472497
C6	H27	1.084630
C7	H29	1.091459
C7	H28	1.087917
C7	H30	1.092340
C8	H32	1.091483
C8	H31	1.088949
C8	H33	1.091836
C9	C11	1.337292
C9	H34	1.086292
C11	C12	1.499339
C11	C13	1.497952
C12	H37	1.093063
C12	H36	1.089794
C12	H35	1.093147
C13	H39	1.087990
C13	H40	1.092981
C13	H38	1.092802
C14	C15	1.490523
C14	H41	1.091555
C14	H42	1.090173
C15	C16	1.431197
C15	C17	1.352873
C16	C18	1.354124
C16	H43	1.078809
C17	H44	1.078708
C18	C19	1.485917
C19	C20	1.509832
C19	H45	1.093080
C19	H46	1.090541
C20	C22	1.391843
C20	C21	1.392123
C21	C23	1.387863
C21	H47	1.083790
C22	C24	1.388744
C22	H48	1.083605
C23	H49	1.082442
C23	C25	1.388700
C24	C25	1.388502
C24	H50	1.082422
C25	H51	1.082200

Solvation input


CPCM Dielectric	-0.03288382Eh
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	-1079.74030412	Eh
Nuclear Repulsion	2041.24525499	Eh
Electronic Energy	-3120.98555912	Eh
One Electron Energy	-5521.95860701	Eh
Two Electron Energy	2400.97304789	Eh
Potential Energy	-2154.59244776	Eh
Kinetic Energy	1074.85214364	Eh
Virial Ratio	2.00454775
Dispersion correction	-0.022337118	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.51835	27.07579	-0.44256
y	-10.14069	10.22670	0.08601
z	9.40984	-9.92016	-0.51032
μ [Debye]			1.73081

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74030412	Eh
Final Single Point Energy	-1079.76264124
CPCM Dielectric	-0.03288382	Eh
Nuclear Repulsion	2041.24525499	Eh
Dispersion correction	-0.022337118	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License