Bioresmethrin_CONF781_water

Title:	Bioresmethrin_CONF781_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454786
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_CONF781_water
O	-1.132210	1.100471	0.160238
O	-3.201819	1.923027	0.012731
O	3.045398	2.406806	0.225989
C	-3.868667	-0.674325	1.681377
C	-4.271750	-0.849847	0.259200
C	-2.860922	-0.382020	0.577816
C	-4.475035	0.450876	2.482967
C	-3.565369	-1.894377	2.516593
C	-4.495533	-2.180235	-0.360349
C	-2.457259	0.989917	0.226129
C	-4.485208	-2.410621	-1.676056
C	-4.765985	-3.771407	-2.235788
C	-4.202977	-1.348187	-2.693112
C	-0.588977	2.391736	-0.168181
C	0.882848	2.238640	-0.242008
C	1.629700	1.497711	-1.214526
C	1.797034	2.762132	0.605466
C	2.934349	1.632101	-0.884512
C	4.184618	1.071085	-1.455042
C	4.822451	0.065623	-0.525442
C	6.026790	0.340631	0.111693
C	4.191805	-1.151622	-0.276333
C	6.594958	-0.584102	0.980612
C	4.755926	-2.076342	0.589242
C	5.961073	-1.794130	1.222105
H	-4.903832	-0.054511	-0.126819
H	-2.072651	-1.119171	0.475671
H	-4.806771	1.285777	1.870186
H	-5.347016	0.081339	3.025457
H	-3.767954	0.831061	3.222462
H	-4.485392	-2.322368	2.918907
H	-3.052177	-2.673682	1.954255
H	-2.930047	-1.626837	3.362647
H	-4.705249	-3.009829	0.308611
H	-5.606061	-3.740786	-2.934123
H	-5.000528	-4.497121	-1.457470
H	-3.909034	-4.145094	-2.801881
H	-3.893865	-0.400751	-2.253481
H	-5.086417	-1.158807	-3.309191
H	-3.415244	-1.671934	-3.378202
H	-0.865873	3.121637	0.594537
H	-0.994796	2.726738	-1.124900
H	1.238467	0.936757	-2.048973
H	1.711060	3.391830	1.477429
H	4.894412	1.871728	-1.678318
H	3.930725	0.597954	-2.405049
H	6.527790	1.283410	-0.073723
H	3.249666	-1.375399	-0.763973
H	7.533920	-0.356086	1.468626
H	4.255627	-3.018968	0.770475
H	6.402187	-2.514724	1.898399

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	1.438863
O1	C10	1.331285
O2	C10	1.212684
O3	C17	1.352284
O3	C18	1.358570
C4	C6	1.522773
C4	C7	1.508743
C4	C5	1.488580
C4	C8	1.509338
C5	C6	1.520136
C5	H26	1.086783
C5	C9	1.484538
C6	H27	1.084065
C6	C10	1.472698
C7	H30	1.091493
C7	H28	1.087478
C7	H29	1.091423
C8	H33	1.091338
C8	H32	1.089452
C8	H31	1.091547
C9	H34	1.086147
C9	C11	1.335765
C11	C13	1.497606
C11	C12	1.497957
C12	H35	1.092857
C12	H36	1.089702
C12	H37	1.092917
C13	H38	1.089248
C13	H39	1.093565
C13	H40	1.093016
C14	H42	1.091891
C14	C15	1.481606
C14	H41	1.091405
C15	C16	1.432674
C15	C17	1.352033
C16	C18	1.352434
C16	H43	1.078904
C17	H44	1.078995
C18	C19	1.484391
C19	H45	1.093018
C19	H46	1.091251
C19	C20	1.510609
C20	C22	1.393361
C20	C21	1.389965
C21	C23	1.390312
C21	H47	1.083611
C22	C24	1.386564
C22	H48	1.084202
C23	H49	1.082496
C23	C25	1.387190
C24	C25	1.390158
C24	H50	1.082446
C25	H51	1.082225

Solvation input


CPCM Dielectric	-0.03088886Eh
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	-1079.74107538	Eh
Nuclear Repulsion	2038.74327444	Eh
Electronic Energy	-3118.48434982	Eh
One Electron Energy	-5516.58499120	Eh
Two Electron Energy	2398.10064138	Eh
Potential Energy	-2154.60021837	Eh
Kinetic Energy	1074.85914299	Eh
Virial Ratio	2.00454193
Dispersion correction	-0.021637707	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.49787	24.04473	0.54685
y	-16.46406	15.55849	-0.90557
z	-0.91300	0.65251	-0.26049
μ [Debye]			2.76923

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74107538	Eh
Final Single Point Energy	-1079.76271308
CPCM Dielectric	-0.03088886	Eh
Nuclear Repulsion	2038.74327444	Eh
Dispersion correction	-0.021637707	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License