Bioresmethrin_CONF212_water

Title:	Bioresmethrin_CONF212_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454679
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_CONF212_water
O	-1.128212	1.383367	1.352556
O	-2.245140	1.881933	-0.517504
O	1.842881	2.891942	-1.431455
C	-1.270187	-1.489108	0.080558
C	-2.074655	-1.368714	1.330779
C	-2.274148	-0.351188	0.227624
C	0.215016	-1.223820	0.142857
C	-1.638661	-2.533449	-0.945239
C	-3.175477	-2.311843	1.660586
C	-1.887934	1.067712	0.307358
C	-4.278825	-1.986936	2.339546
C	-5.335116	-3.002673	2.649853
C	-4.552028	-0.606064	2.850812
C	-0.512592	2.688109	1.360680
C	0.637300	2.699627	0.420393
C	1.897149	2.048500	0.614155
C	0.665574	3.192592	-0.839709
C	2.586654	2.185282	-0.541362
C	3.871801	1.604531	-1.015359
C	3.664341	0.166629	-1.431963
C	4.031722	-0.872059	-0.581996
C	3.036236	-0.140844	-2.636749
C	3.775389	-2.193521	-0.924951
C	2.776925	-1.460366	-2.980582
C	3.143675	-2.491373	-2.124402
H	-1.514665	-1.000213	2.185921
H	-3.168747	-0.480783	-0.371513
H	0.498879	-0.575165	0.968019
H	0.745580	-2.167909	0.279185
H	0.577201	-0.774997	-0.784296
H	-1.181827	-3.494252	-0.700565
H	-2.715191	-2.685095	-1.022070
H	-1.275884	-2.240105	-1.932108
H	-3.050330	-3.342190	1.338834
H	-5.496164	-3.085783	3.727519
H	-5.080076	-3.991158	2.268581
H	-6.294975	-2.710314	2.216521
H	-4.578487	-0.602033	3.943787
H	-5.533039	-0.256698	2.519617
H	-3.809801	0.125393	2.535625
H	-0.186351	2.829875	2.388960
H	-1.242176	3.462693	1.125868
H	2.229244	1.525298	1.497673
H	-0.042166	3.759939	-1.423493
H	4.604081	1.653199	-0.208820
H	4.267094	2.194539	-1.844544
H	4.521215	-0.645280	0.357873
H	2.744154	0.656055	-3.310748
H	4.068573	-2.989743	-0.252872
H	2.286869	-1.684307	-3.919409
H	2.940760	-3.520047	-2.392351

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	1.442708
O1	C10	1.330133
O2	C10	1.212827
O3	C17	1.351520
O3	C18	1.358246
C4	C5	1.491548
C4	C8	1.509530
C4	C6	1.524607
C4	C7	1.509996
C5	C6	1.513971
C5	H26	1.086577
C5	C9	1.486632
C6	C10	1.472683
C6	H27	1.084466
C7	H29	1.091507
C7	H28	1.087301
C7	H30	1.091894
C8	H33	1.091590
C8	H32	1.089870
C8	H31	1.091652
C9	C11	1.335638
C9	H34	1.086647
C11	C12	1.497919
C11	C13	1.497612
C12	H36	1.089732
C12	H37	1.092968
C12	H35	1.092798
C13	H40	1.088702
C13	H39	1.092762
C13	H38	1.093303
C14	H41	1.088067
C14	H42	1.089683
C14	C15	1.485437
C15	C17	1.353392
C15	C16	1.431338
C16	H43	1.079181
C16	C18	1.352533
C17	H44	1.078695
C18	C19	1.487800
C19	C20	1.511344
C19	H46	1.091748
C19	H45	1.090462
C20	C22	1.393042
C20	C21	1.391505
C21	H47	1.083691
C21	C23	1.389096
C22	H48	1.083806
C22	C24	1.388021
C23	C25	1.387970
C23	H49	1.082412
C24	H50	1.082451
C24	C25	1.389433
C25	H51	1.082193

Solvation input


CPCM Dielectric	-0.03011018Eh
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	-1079.73591749	Eh
Nuclear Repulsion	2195.93482884	Eh
Electronic Energy	-3275.67074633	Eh
One Electron Energy	-5831.28503838	Eh
Two Electron Energy	2555.61429205	Eh
Potential Energy	-2154.60301030	Eh
Kinetic Energy	1074.86709281	Eh
Virial Ratio	2.00452970
Dispersion correction	-0.027675270	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.69320	15.38191	0.68871
y	-18.83133	17.97837	-0.85296
z	8.66633	-7.52054	1.14579
μ [Debye]			4.03073

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73591749	Eh
Final Single Point Energy	-1079.76359276
CPCM Dielectric	-0.03011018	Eh
Nuclear Repulsion	2195.93482884	Eh
Dispersion correction	-0.027675270	Eh

Report data

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