Bioresmethrin_CONF1_water

Title:	Bioresmethrin_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454657
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_CONF1_water
O	-1.908866	2.248391	0.796051
O	-1.907806	1.696413	-1.371748
O	2.305785	2.030453	1.056083
C	-3.536692	-0.825462	-0.516494
C	-2.088935	-1.143294	-0.370135
C	-2.651128	0.121479	0.271545
C	-4.083488	-0.450110	-1.872014
C	-4.532191	-1.592680	0.321345
C	-1.590970	-2.249942	0.486877
C	-2.144862	1.412324	-0.217771
C	-0.559768	-2.163063	1.332007
C	-0.123844	-3.336519	2.153797
C	0.233580	-0.908459	1.540911
C	-1.050237	3.383054	0.552937
C	0.357838	2.912503	0.449780
C	1.067200	2.492354	-0.722729
C	1.165041	2.609938	1.494120
C	2.235224	1.956833	-0.300079
C	3.309828	1.214297	-1.007068
C	3.080668	-0.277242	-0.899654
C	3.858515	-1.067438	-0.061618
C	2.039811	-0.874035	-1.609546
C	3.604306	-2.428962	0.065036
C	1.783746	-2.230867	-1.486170
C	2.565970	-3.014377	-0.644779
H	-1.494808	-0.948085	-1.261621
H	-2.775625	0.071372	1.346974
H	-4.912010	0.254745	-1.779287
H	-3.339305	-0.013374	-2.533220
H	-4.470413	-1.345174	-2.363732
H	-4.796672	-2.534236	-0.164155
H	-4.151881	-1.825836	1.316006
H	-5.450733	-1.016250	0.444844
H	-2.105061	-3.203007	0.392308
H	0.909541	-3.609575	1.923438
H	-0.750596	-4.212911	1.990657
H	-0.147583	-3.096445	3.220013
H	0.100987	-0.181712	0.742621
H	1.299244	-1.137070	1.610842
H	-0.041401	-0.426510	2.483517
H	-1.192137	4.024492	1.420597
H	-1.369082	3.934248	-0.331539
H	0.742776	2.567581	-1.748262
H	1.066200	2.742273	2.560666
H	4.291180	1.475739	-0.605687
H	3.299438	1.519280	-2.054707
H	4.669941	-0.618153	0.498530
H	1.419151	-0.269874	-2.261835
H	4.218397	-3.031012	0.722437
H	0.971280	-2.677597	-2.045049
H	2.366008	-4.073402	-0.545186

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	1.335117
O1	C14	1.443540
O2	C10	1.211844
O3	C18	1.359990
O3	C17	1.352396
C4	C7	1.509076
C4	C6	1.517210
C4	C5	1.489442
C4	C8	1.510502
C5	H26	1.088963
C5	C9	1.485634
C5	C6	1.525603
C6	C10	1.470380
C6	H27	1.083770
C7	H29	1.087079
C7	H28	1.091727
C7	H30	1.092079
C8	H33	1.091441
C8	H31	1.091874
C8	H32	1.090114
C9	C11	1.336103
C9	H34	1.086999
C11	C12	1.497454
C11	C13	1.499024
C12	H37	1.093168
C12	H36	1.089723
C12	H35	1.093394
C13	H40	1.093799
C13	H39	1.092151
C13	H38	1.087662
C14	H41	1.088307
C14	H42	1.089851
C14	C15	1.488199
C15	C17	1.354167
C15	C16	1.433352
C16	C18	1.352662
C16	H43	1.078252
C17	H44	1.079260
C18	C19	1.485250
C19	C20	1.512858
C19	H46	1.091178
C19	H45	1.092021
C20	C21	1.389878
C20	C22	1.394092
C21	C23	1.390831
C21	H47	1.083529
C22	C24	1.386284
C22	H48	1.084302
C23	H49	1.082473
C23	C25	1.387332
C24	H50	1.082596
C24	C25	1.390576
C25	H51	1.082330

Solvation input


CPCM Dielectric	-0.02778609Eh
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	-1079.73728409	Eh
Nuclear Repulsion	2285.23827959	Eh
Electronic Energy	-3364.97556368	Eh
One Electron Energy	-6010.26442354	Eh
Two Electron Energy	2645.28885985	Eh
Potential Energy	-2154.58467472	Eh
Kinetic Energy	1074.84739063	Eh
Virial Ratio	2.00454938
Dispersion correction	-0.031535723	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.90227	11.05998	0.15771
y	-16.46944	16.12099	-0.34844
z	2.93200	-2.03861	0.89338
μ [Debye]			2.47015

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73728409	Eh
Final Single Point Energy	-1079.76881982
CPCM Dielectric	-0.02778609	Eh
Nuclear Repulsion	2285.23827959	Eh
Dispersion correction	-0.031535723	Eh

Report data

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