Bioresmethrin_CONF221_water

Title:	Bioresmethrin_CONF221_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454682
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_CONF221_water
O	-1.585032	1.559333	-0.186629
O	-2.035371	-0.423421	-1.122790
O	2.399375	-0.131715	-1.198391
C	-4.635236	0.037869	0.658887
C	-3.801561	-1.090952	1.190441
C	-3.144649	0.235161	0.896425
C	-5.182701	-0.069231	-0.741964
C	-5.552814	0.775670	1.601394
C	-3.914404	-1.547811	2.595416
C	-2.212573	0.383704	-0.237852
C	-4.432858	-2.712528	2.996209
C	-4.503239	-3.067630	4.450727
C	-4.996915	-3.747156	2.070553
C	-0.659418	1.880906	-1.240203
C	0.670125	1.249677	-1.028547
C	1.714459	1.696239	-0.152600
C	1.148418	0.136595	-1.631889
C	2.739482	0.824456	-0.294253
C	4.094949	0.736517	0.308679
C	5.176944	0.668037	-0.741097
C	5.817749	-0.533291	-1.024285
C	5.524599	1.803307	-1.470176
C	6.790381	-0.602112	-2.014842
C	6.494805	1.738047	-2.459838
C	7.130654	0.533345	-2.736305
H	-3.594869	-1.866229	0.459073
H	-2.906696	0.857851	1.752603
H	-6.180442	-0.510805	-0.708726
H	-5.276313	0.914107	-1.206688
H	-4.575612	-0.694975	-1.392770
H	-5.798259	1.761288	1.202109
H	-6.488947	0.228880	1.729023
H	-5.114644	0.918524	2.587805
H	-3.554270	-0.860907	3.356341
H	-3.964282	-3.996466	4.654671
H	-5.537336	-3.237924	4.761626
H	-4.084237	-2.288017	5.086720
H	-4.499568	-4.709470	2.215222
H	-4.917085	-3.483014	1.017636
H	-6.055068	-3.913647	2.289024
H	-0.576831	2.965747	-1.204837
H	-1.076854	1.608250	-2.209452
H	1.698937	2.564300	0.488396
H	0.734250	-0.533083	-2.369530
H	4.160716	-0.138174	0.961918
H	4.231487	1.613554	0.943351
H	5.556580	-1.423066	-0.463817
H	5.031294	2.745598	-1.261017
H	7.279895	-1.544864	-2.223125
H	6.756543	2.628694	-3.016595
H	7.887039	0.481711	-3.508938

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	1.438815
O1	C10	1.333617
O2	C10	1.210771
O3	C18	1.359191
O3	C17	1.350853
C4	C6	1.522235
C4	C7	1.507837
C4	C8	1.508184
C4	C5	1.500600
C5	C9	1.481691
C5	H26	1.085668
C5	C6	1.508826
C6	H27	1.085083
C6	C10	1.475607
C7	H29	1.091643
C7	H28	1.091595
C7	H30	1.087962
C8	H33	1.088764
C8	H31	1.091382
C8	H32	1.091610
C9	H34	1.086527
C9	C11	1.336411
C11	C12	1.498891
C11	C13	1.498484
C12	H36	1.093167
C12	H37	1.089884
C12	H35	1.093071
C13	H38	1.092855
C13	H39	1.088475
C13	H40	1.093223
C14	H41	1.088555
C14	H42	1.089971
C14	C15	1.486921
C15	C16	1.434341
C15	C17	1.353417
C16	C18	1.353050
C16	H43	1.079188
C17	H44	1.078943
C18	C19	1.486119
C19	C20	1.509116
C19	H45	1.093678
C19	H46	1.091167
C20	C21	1.390689
C20	C22	1.393290
C21	H47	1.083528
C21	C23	1.389947
C22	C24	1.387440
C22	H48	1.083979
C23	C25	1.387644
C23	H49	1.082491
C24	H50	1.082468
C24	C25	1.389980
C25	H51	1.082472

Solvation input


CPCM Dielectric	-0.03113137Eh
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	-1079.74086134	Eh
Nuclear Repulsion	2019.67145928	Eh
Electronic Energy	-3099.41232062	Eh
One Electron Energy	-5478.96495853	Eh
Two Electron Energy	2379.55263791	Eh
Potential Energy	-2154.58227429	Eh
Kinetic Energy	1074.84141296	Eh
Virial Ratio	2.00455830
Dispersion correction	-0.021774302	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.01740	28.60096	-0.41644
y	-9.14103	9.98574	0.84471
z	14.06072	-13.16614	0.89459
μ [Debye]			3.30164

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74086134	Eh
Final Single Point Energy	-1079.76263564
CPCM Dielectric	-0.03113137	Eh
Nuclear Repulsion	2019.67145928	Eh
Dispersion correction	-0.021774302	Eh

Report data

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