Bioresmethrin_CONF15_water

Title:	Bioresmethrin_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454671
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_CONF15_water
O	-1.934385	2.248548	0.811508
O	-2.090495	1.682530	-1.346850
O	2.318925	1.951567	0.931424
C	-3.939613	-0.642570	-0.288915
C	-2.534279	-1.115191	-0.415825
C	-2.824582	0.164759	0.353825
C	-4.661508	-0.128258	-1.509614
C	-4.853853	-1.338223	0.690906
C	-1.990973	-2.293789	0.305328
C	-2.272788	1.419247	-0.177659
C	-0.800060	-2.310904	0.911280
C	-0.290822	-3.534341	1.607627
C	0.100682	-1.109045	0.965264
C	-1.037171	3.334972	0.512214
C	0.349391	2.811202	0.372575
C	1.026716	2.379259	-0.815435
C	1.186884	2.522846	1.396295
C	2.215676	1.867986	-0.420441
C	3.330601	1.208329	-1.148589
C	3.366404	-0.276054	-0.871177
C	4.051963	-0.777337	0.231908
C	2.668530	-1.162197	-1.687191
C	4.040753	-2.137180	0.513816
C	2.658252	-2.522476	-1.410357
C	3.342792	-3.014166	-0.306263
H	-2.092752	-0.933340	-1.393779
H	-2.771166	0.081386	1.433014
H	-5.386695	0.641326	-1.238063
H	-3.993605	0.287292	-2.261029
H	-5.212601	-0.945478	-1.979584
H	-5.320238	-2.210369	0.228242
H	-4.327546	-1.676618	1.583698
H	-5.653611	-0.668411	1.011916
H	-2.598376	-3.194909	0.311180
H	-0.048311	-3.318417	2.651401
H	0.635198	-3.885677	1.144265
H	-1.011658	-4.351594	1.588586
H	1.144142	-1.407588	1.076275
H	-0.138944	-0.481814	1.828891
H	0.024338	-0.483442	0.076506
H	-1.119681	4.002527	1.368135
H	-1.361357	3.881157	-0.373603
H	0.671344	2.444748	-1.831340
H	1.113676	2.663899	2.463632
H	4.284415	1.665433	-0.872340
H	3.186712	1.387959	-2.214427
H	4.605625	-0.101659	0.873216
H	2.128254	-0.784212	-2.547403
H	4.580191	-2.511812	1.374324
H	2.115268	-3.199202	-2.057593
H	3.336413	-4.074473	-0.089233

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	1.440447
O1	C10	1.334432
O2	C10	1.212253
O3	C18	1.358376
O3	C17	1.350549
C4	C6	1.519273
C4	C7	1.508561
C4	C8	1.509906
C4	C5	1.488100
C5	H26	1.088306
C5	C9	1.484701
C5	C6	1.521482
C6	H27	1.083722
C6	C10	1.469929
C7	H29	1.087842
C7	H28	1.091740
C7	H30	1.091982
C8	H33	1.091471
C8	H32	1.090224
C8	H31	1.091884
C9	H34	1.086734
C9	C11	1.336318
C11	C12	1.497004
C11	C13	1.502902
C12	H35	1.093114
C12	H37	1.089894
C12	H36	1.093460
C13	H40	1.089540
C13	H38	1.090990
C13	H39	1.093934
C14	H41	1.088595
C14	H42	1.089994
C14	C15	1.488754
C15	C17	1.353716
C15	C16	1.434124
C16	C18	1.353162
C16	H43	1.078258
C17	H44	1.079103
C18	C19	1.486070
C19	H45	1.093169
C19	C20	1.510507
C19	H46	1.090404
C20	C21	1.392147
C20	C22	1.392177
C21	C23	1.388802
C21	H47	1.083678
C22	C24	1.388201
C22	H48	1.083852
C23	H49	1.082505
C23	C25	1.388807
C24	H50	1.082453
C24	C25	1.389020
C25	H51	1.082309

Solvation input


CPCM Dielectric	-0.02788019Eh
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	-1079.73810027	Eh
Nuclear Repulsion	2242.74192658	Eh
Electronic Energy	-3322.48002685	Eh
One Electron Energy	-5925.22523302	Eh
Two Electron Energy	2602.74520618	Eh
Potential Energy	-2154.59212374	Eh
Kinetic Energy	1074.85402347	Eh
Virial Ratio	2.00454394
Dispersion correction	-0.029536922	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.20429	12.42801	0.22371
y	-15.80038	15.51676	-0.28362
z	2.44552	-1.58508	0.86044
μ [Debye]			2.37199

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73810027	Eh
Final Single Point Energy	-1079.76763719
CPCM Dielectric	-0.02788019	Eh
Nuclear Repulsion	2242.74192658	Eh
Dispersion correction	-0.029536922	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License