Bioresmethrin_CONF5_water

Title:	Bioresmethrin_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454742
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_CONF5_water
O	-1.908911	2.246261	0.798830
O	-1.954859	1.715134	-1.374193
O	2.312833	2.033860	1.033543
C	-3.569997	-0.813907	-0.496834
C	-2.119639	-1.136454	-0.381824
C	-2.665360	0.127449	0.274123
C	-4.141941	-0.435465	-1.840817
C	-4.548707	-1.578023	0.363542
C	-1.610251	-2.250275	0.458595
C	-2.166406	1.420098	-0.218251
C	-0.579757	-2.171534	1.305202
C	-0.142463	-3.356965	2.109247
C	0.209855	-0.917847	1.533972
C	-1.049062	3.378275	0.554507
C	0.356358	2.903100	0.440022
C	1.054581	2.474618	-0.735904
C	1.175733	2.613303	1.478171
C	2.230062	1.949752	-0.320303
C	3.307811	1.214769	-1.030042
C	3.101723	-0.278234	-0.903317
C	2.067028	-0.898778	-1.601637
C	3.895108	-1.046243	-0.059255
C	1.833349	-2.258077	-1.462813
C	3.664039	-2.410251	0.082193
C	2.632972	-3.019900	-0.617840
H	-1.544225	-0.941260	-1.285511
H	-2.767882	0.075605	1.351736
H	-4.538347	-1.328715	-2.327410
H	-4.967265	0.270481	-1.732855
H	-3.408469	0.001274	-2.513554
H	-4.829030	-2.518604	-0.114782
H	-4.144541	-1.812544	1.348398
H	-5.461474	-0.997840	0.510336
H	-2.119161	-3.204765	0.350538
H	-0.772686	-4.229086	1.936781
H	-0.161135	-3.131581	3.178712
H	0.888937	-3.630093	1.870572
H	0.080916	-0.181978	0.743521
H	1.275489	-1.144973	1.608176
H	-0.072336	-0.447846	2.480222
H	-1.181071	4.016619	1.426051
H	-1.371695	3.935140	-0.325088
H	0.719056	2.540367	-1.758286
H	1.084448	2.753213	2.544203
H	4.288542	1.495546	-0.640611
H	3.283437	1.507652	-2.080834
H	1.434888	-0.310882	-2.257644
H	4.701586	-0.577626	0.492101
H	1.025955	-2.724261	-2.012847
H	4.291352	-2.995477	0.742248
H	2.452242	-4.081287	-0.507676

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	1.335404
O1	C14	1.442390
O2	C10	1.211611
O3	C18	1.358979
O3	C17	1.351460
C4	C7	1.508850
C4	C6	1.516210
C4	C5	1.490236
C4	C8	1.510627
C5	H26	1.088968
C5	C9	1.485388
C5	C6	1.524968
C6	C10	1.470486
C6	H27	1.083720
C7	H30	1.086875
C7	H29	1.091410
C7	H28	1.091699
C8	H33	1.091469
C8	H31	1.091818
C8	H32	1.090088
C9	H34	1.087068
C9	C11	1.335987
C11	C12	1.497652
C11	C13	1.499184
C12	H36	1.093116
C12	H35	1.089734
C12	H37	1.093321
C13	H40	1.093582
C13	H39	1.092094
C13	H38	1.087631
C14	H41	1.088347
C14	H42	1.089898
C14	C15	1.487986
C15	C17	1.353924
C15	C16	1.433148
C16	C18	1.352762
C16	H43	1.078038
C17	H44	1.079042
C18	C19	1.485083
C19	H46	1.091118
C19	H45	1.091937
C19	C20	1.512478
C20	C22	1.389870
C20	C21	1.394030
C21	H47	1.084236
C21	C23	1.386208
C22	C24	1.390654
C22	H48	1.083514
C23	H49	1.082474
C23	C25	1.390594
C24	H50	1.082443
C24	C25	1.387378
C25	H51	1.082285

Solvation input


CPCM Dielectric	-0.02783142Eh
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	-1079.73744628	Eh
Nuclear Repulsion	2280.86563982	Eh
Electronic Energy	-3360.60308610	Eh
One Electron Energy	-6001.48705190	Eh
Two Electron Energy	2640.88396580	Eh
Potential Energy	-2154.59598442	Eh
Kinetic Energy	1074.85853813	Eh
Virial Ratio	2.00453912
Dispersion correction	-0.031324134	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.99914	11.18206	0.18292
y	-16.49349	16.13650	-0.35699
z	3.02391	-2.12504	0.89887
μ [Debye]			2.50191

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73744628	Eh
Final Single Point Energy	-1079.76877042
CPCM Dielectric	-0.02783142	Eh
Nuclear Repulsion	2280.86563982	Eh
Dispersion correction	-0.031324134	Eh

Report data

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