Bioresmethrin_CONF270_water

Title:	Bioresmethrin_CONF270_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454697
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_CONF270_water
O	-1.669145	2.169951	0.392360
O	-0.727722	0.819543	1.907180
O	2.792682	2.429611	-0.101787
C	-2.155407	-1.293180	-0.014334
C	-2.815396	-1.237205	1.332391
C	-2.565380	0.047040	0.574985
C	-0.699850	-1.682137	-0.086601
C	-2.945878	-1.754186	-1.214585
C	-4.208291	-1.681549	1.545528
C	-1.558031	1.014389	1.048123
C	-4.631454	-2.544481	2.474722
C	-6.083710	-2.900390	2.586260
C	-3.744502	-3.217631	3.477683
C	-0.704686	3.199048	0.658979
C	0.622506	2.855853	0.086329
C	0.911743	2.496757	-1.270634
C	1.800779	2.790012	0.744785
C	2.239555	2.243723	-1.328588
C	3.130104	1.748228	-2.406115
C	3.648815	0.355340	-2.125423
C	2.778713	-0.649170	-1.707550
C	4.995059	0.047901	-2.288366
C	3.242013	-1.931453	-1.456474
C	5.463246	-1.237626	-2.041850
C	4.589093	-2.230487	-1.622970
H	-2.135836	-1.403703	2.161190
H	-3.427119	0.500281	0.096709
H	-0.135549	-1.417957	0.805484
H	-0.615959	-2.762781	-0.216345
H	-0.218251	-1.211608	-0.945909
H	-2.959816	-2.844721	-1.266218
H	-3.978343	-1.408337	-1.200932
H	-2.487935	-1.386488	-2.134678
H	-4.951177	-1.258270	0.875416
H	-6.697154	-2.362496	1.863743
H	-6.466638	-2.678031	3.585800
H	-6.237198	-3.971190	2.429716
H	-3.941235	-4.291970	3.498564
H	-3.951606	-2.847774	4.485450
H	-2.682028	-3.082264	3.285656
H	-0.633474	3.398772	1.729500
H	-1.122319	4.084419	0.181358
H	0.215572	2.423275	-2.091558
H	2.075564	2.970680	1.772371
H	3.971712	2.429500	-2.555106
H	2.558990	1.753745	-3.337123
H	1.727051	-0.425896	-1.572419
H	5.685291	0.819588	-2.608231
H	2.549343	-2.696251	-1.127684
H	6.514446	-1.460024	-2.172665
H	4.954147	-3.229943	-1.425281

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	1.435377
O1	C10	1.333302
O2	C10	1.210519
O3	C17	1.352939
O3	C18	1.358508
C4	C7	1.508362
C4	C6	1.520383
C4	C5	1.500795
C4	C8	1.509296
C5	H26	1.084634
C5	C6	1.511773
C5	C9	1.477506
C6	H27	1.084790
C6	C10	1.474576
C7	H28	1.088137
C7	H30	1.091671
C7	H29	1.091633
C8	H32	1.088936
C8	H31	1.091846
C8	H33	1.091552
C9	C11	1.336832
C9	H34	1.086322
C11	C12	1.499386
C11	C13	1.498581
C12	H36	1.093233
C12	H37	1.093013
C12	H35	1.089805
C13	H38	1.092403
C13	H40	1.088140
C13	H39	1.093289
C14	H42	1.089230
C14	H41	1.091318
C14	C15	1.485648
C15	C16	1.433163
C15	C17	1.351380
C16	C18	1.352948
C16	H43	1.078874
C17	H44	1.078926
C18	C19	1.483124
C19	C20	1.512609
C19	H45	1.092993
C19	H46	1.092235
C20	C22	1.390483
C20	C21	1.393103
C21	C23	1.386339
C21	H47	1.083561
C22	C24	1.390161
C22	H48	1.083621
C23	H49	1.082964
C23	C25	1.389880
C24	H50	1.082402
C24	C25	1.387580
C25	H51	1.082247

Solvation input


CPCM Dielectric	-0.03282468Eh
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	-1079.74095456	Eh
Nuclear Repulsion	2119.93704898	Eh
Electronic Energy	-3199.67800354	Eh
One Electron Energy	-5679.37547238	Eh
Two Electron Energy	2479.69746884	Eh
Potential Energy	-2154.60218535	Eh
Kinetic Energy	1074.86123079	Eh
Virial Ratio	2.00453986
Dispersion correction	-0.024074623	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.96242	20.17351	-0.78890
y	-20.70680	20.73260	0.02581
z	3.68730	-4.73148	-1.04418
μ [Debye]			3.32709

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74095456	Eh
Final Single Point Energy	-1079.76502918
CPCM Dielectric	-0.03282468	Eh
Nuclear Repulsion	2119.93704898	Eh
Dispersion correction	-0.024074623	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License