Bioresmethrin_CONF89_water

Title:	Bioresmethrin_CONF89_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454795
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_CONF89_water
O	-1.548354	1.882479	0.311594
O	-0.792018	0.578356	1.964176
O	2.413187	2.730848	-1.276216
C	-1.838942	-1.636826	-0.049855
C	-2.701487	-1.544639	1.161313
C	-2.376363	-0.279497	0.392023
C	-0.374889	-1.966926	0.108011
C	-2.424960	-2.170418	-1.333732
C	-4.094517	-2.058492	1.196992
C	-1.491322	0.735814	0.986786
C	-5.033453	-1.635249	2.047364
C	-6.410138	-2.224206	2.050174
C	-4.798226	-0.555990	3.058007
C	-0.661710	2.951967	0.693780
C	0.704983	2.734122	0.146612
C	1.791611	1.992966	0.719154
C	1.148886	3.159221	-1.059445
C	2.797645	2.017707	-0.184603
C	4.116888	1.337999	-0.240903
C	4.037243	0.092197	-1.093916
C	4.588861	0.053835	-2.369346
C	3.356644	-1.028668	-0.621945
C	4.464963	-1.083412	-3.159852
C	3.232074	-2.164633	-1.406973
C	3.786396	-2.194952	-2.681723
H	-2.161265	-1.624959	2.101050
H	-3.162051	0.117278	-0.240811
H	0.029548	-1.680586	1.076788
H	-0.231988	-3.044182	0.001528
H	0.220659	-1.480367	-0.666986
H	-2.399444	-3.262126	-1.341227
H	-3.458124	-1.859545	-1.486551
H	-1.844869	-1.822466	-2.190041
H	-4.350599	-2.848426	0.496996
H	-6.523190	-3.010423	1.304088
H	-7.163592	-1.457790	1.851927
H	-6.653363	-2.648622	3.027622
H	-4.909319	-0.946829	4.072623
H	-5.542116	0.237487	2.953322
H	-3.811972	-0.101254	2.982823
H	-0.649625	3.072194	1.777824
H	-1.110913	3.845079	0.261650
H	1.818667	1.502242	1.678427
H	0.698215	3.754390	-1.838517
H	4.406819	1.076723	0.778150
H	4.882710	2.013447	-0.628316
H	5.120435	0.918222	-2.749179
H	2.916341	-1.011109	0.368728
H	4.898715	-1.098296	-4.151474
H	2.700660	-3.026808	-1.024198
H	3.689068	-3.080108	-3.296739

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	1.331907
O1	C14	1.440836
O2	C10	1.212069
O3	C17	1.352387
O3	C18	1.359411
C4	C5	1.489769
C4	C8	1.508800
C4	C6	1.525260
C4	C7	1.509085
C5	C6	1.515948
C5	C9	1.485211
C5	H26	1.086921
C6	C10	1.472378
C6	H27	1.084073
C7	H30	1.091805
C7	H28	1.088158
C7	H29	1.091897
C8	H31	1.092032
C8	H32	1.089690
C8	H33	1.091257
C9	C11	1.335615
C9	H34	1.086079
C11	C12	1.497378
C11	C13	1.497174
C12	H37	1.093020
C12	H35	1.089753
C12	H36	1.092881
C13	H40	1.088639
C13	H39	1.092674
C13	H38	1.092951
C14	H41	1.090758
C14	H42	1.089114
C14	C15	1.488186
C15	C16	1.434530
C15	C17	1.353637
C16	H43	1.077844
C16	C18	1.352588
C17	H44	1.079020
C18	C19	1.485118
C19	H45	1.091235
C19	C20	1.511951
C19	H46	1.092155
C20	C21	1.390135
C20	C22	1.393668
C21	H47	1.083517
C21	C23	1.390533
C22	H48	1.084255
C22	C24	1.386435
C23	C25	1.387293
C23	H49	1.082440
C24	C25	1.390388
C24	H50	1.082711
C25	H51	1.082229

Solvation input


CPCM Dielectric	-0.02862244Eh
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	-1079.73928206	Eh
Nuclear Repulsion	2139.91758641	Eh
Electronic Energy	-3219.65686847	Eh
One Electron Energy	-5719.47111312	Eh
Two Electron Energy	2499.81424465	Eh
Potential Energy	-2154.58930413	Eh
Kinetic Energy	1074.85002207	Eh
Virial Ratio	2.00454878
Dispersion correction	-0.024887531	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.21136	20.67139	-0.53997
y	-16.29417	16.37544	0.08127
z	4.71458	-5.24111	-0.52653
μ [Debye]			1.92809

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73928206	Eh
Final Single Point Energy	-1079.76416959
CPCM Dielectric	-0.02862244	Eh
Nuclear Repulsion	2139.91758641	Eh
Dispersion correction	-0.024887531	Eh

Report data

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