Bioresmethrin_CONF255_water

Title:	Bioresmethrin_CONF255_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454691
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_CONF255_water
O	-1.856700	1.981563	0.155362
O	-2.106244	0.526424	-1.527307
O	2.512396	1.576010	0.879031
C	-4.718414	-0.342140	-0.037144
C	-3.593270	-1.189694	0.438688
C	-3.443794	0.328367	0.448676
C	-5.081771	-0.353254	-1.501783
C	-5.915139	-0.146604	0.862722
C	-3.609928	-1.928619	1.726408
C	-2.431098	0.928978	-0.431061
C	-2.522269	-2.179778	2.460377
C	-2.602972	-2.943333	3.745888
C	-1.150307	-1.712420	2.081874
C	-0.725120	2.593074	-0.486090
C	0.537566	1.919759	-0.080304
C	0.977005	0.585892	-0.375175
C	1.509956	2.463375	0.687567
C	2.174174	0.429280	0.235004
C	3.147165	-0.693813	0.264806
C	4.240765	-0.514566	-0.761006
C	4.127878	-1.104242	-2.016820
C	5.357674	0.269304	-0.484582
C	5.111030	-0.916722	-2.978846
C	6.341216	0.460864	-1.445800
C	6.220940	-0.131652	-2.696195
H	-3.026864	-1.665400	-0.358490
H	-3.518979	0.795583	1.423489
H	-5.466027	0.618232	-1.817962
H	-4.249168	-0.615584	-2.149721
H	-5.871220	-1.087644	-1.672439
H	-6.443733	0.771789	0.601684
H	-6.617769	-0.974610	0.750324
H	-5.642578	-0.081760	1.915997
H	-4.570619	-2.296654	2.075555
H	-3.624815	-3.233000	3.989500
H	-2.211095	-2.350411	4.576317
H	-1.994909	-3.850382	3.701666
H	-1.101312	-1.271512	1.088024
H	-0.437230	-2.539667	2.114302
H	-0.787476	-0.967286	2.795152
H	-0.726041	3.627256	-0.145778
H	-0.855331	2.597673	-1.568328
H	0.473624	-0.159744	-0.968819
H	1.618290	3.431102	1.152534
H	2.601290	-1.616564	0.065541
H	3.578152	-0.787105	1.264458
H	3.264442	-1.719132	-2.242537
H	5.463544	0.730040	0.490488
H	5.010790	-1.387160	-3.948569
H	7.204177	1.072814	-1.216837
H	6.989060	0.014833	-3.444350

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	1.334826
O1	C14	1.437317
O2	C10	1.212161
O3	C18	1.357997
O3	C17	1.352391
C4	C7	1.509079
C4	C6	1.519953
C4	C8	1.510015
C4	C5	1.486847
C5	H26	1.087476
C5	C9	1.484759
C5	C6	1.525435
C6	H27	1.083607
C6	C10	1.469770
C7	H29	1.087138
C7	H28	1.091516
C7	H30	1.091642
C8	H32	1.091749
C8	H33	1.089900
C8	H31	1.091329
C9	H34	1.086407
C9	C11	1.335962
C11	C13	1.497988
C11	C12	1.497354
C12	H35	1.089687
C12	H36	1.093040
C12	H37	1.092902
C13	H38	1.088365
C13	H40	1.093452
C13	H39	1.092643
C14	H42	1.090053
C14	C15	1.487411
C14	H41	1.088736
C15	C17	1.353029
C15	C16	1.435011
C16	C18	1.352797
C16	H43	1.077858
C17	H44	1.079086
C18	C19	1.486249
C19	C20	1.510093
C19	H45	1.090484
C19	H46	1.092592
C20	C21	1.391952
C20	C22	1.392246
C21	H47	1.083771
C21	C23	1.388253
C22	C24	1.388521
C22	H48	1.083627
C23	H49	1.082461
C23	C25	1.388570
C24	H50	1.082409
C24	C25	1.388895
C25	H51	1.082221

Solvation input


CPCM Dielectric	-0.02879888Eh
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	-1079.73868267	Eh
Nuclear Repulsion	2105.36535527	Eh
Electronic Energy	-3185.10403795	Eh
One Electron Energy	-5650.05214734	Eh
Two Electron Energy	2464.94810939	Eh
Potential Energy	-2154.59637330	Eh
Kinetic Energy	1074.85769063	Eh
Virial Ratio	2.00454106
Dispersion correction	-0.024075313	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.89543	19.73107	-0.16436
y	-12.23603	12.21282	-0.02322
z	8.19034	-7.15502	1.03532
μ [Debye]			2.66518

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73868267	Eh
Final Single Point Energy	-1079.76275799
CPCM Dielectric	-0.02879888	Eh
Nuclear Repulsion	2105.36535527	Eh
Dispersion correction	-0.024075313	Eh

Report data

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