Bioresmethrin_CONF597_gas

Title:	Bioresmethrin_CONF597_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454411
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_CONF597_gas
O	-1.221066	1.752853	1.362004
O	-0.149138	-0.189171	1.670854
O	1.785343	3.538505	-1.313773
C	-2.363129	-1.042661	-0.417604
C	-2.602979	-1.666972	0.918863
C	-2.386958	-0.177150	0.833073
C	-1.059988	-1.307223	-1.132595
C	-3.530985	-0.854034	-1.355596
C	-3.931467	-2.222535	1.286049
C	-1.132705	0.421025	1.338371
C	-4.558292	-2.055730	2.451437
C	-5.896387	-2.679993	2.710834
C	-3.998916	-1.256144	3.588475
C	-0.035915	2.490843	1.680141
C	0.838750	2.652044	0.487689
C	1.714946	1.684724	-0.102399
C	0.930562	3.750730	-0.297233
C	2.256913	2.276880	-1.191386
C	3.226854	1.805518	-2.218517
C	3.534470	0.344064	-2.036903
C	2.632749	-0.622753	-2.471250
C	4.695132	-0.066037	-1.393639
C	2.884998	-1.969415	-2.265104
C	4.953491	-1.413846	-1.187310
C	4.047890	-2.368852	-1.621234
H	-1.748813	-2.209332	1.318139
H	-3.263392	0.453430	0.933247
H	-0.239065	-1.526518	-0.454259
H	-1.174628	-2.163167	-1.800482
H	-0.767420	-0.449197	-1.741156
H	-3.695253	-1.752926	-1.953880
H	-4.458555	-0.635150	-0.826675
H	-3.338212	-0.030405	-2.044930
H	-4.411603	-2.842963	0.533827
H	-6.258864	-3.245467	1.853355
H	-6.643288	-1.919379	2.952154
H	-5.855580	-3.357008	3.567561
H	-2.997789	-0.879575	3.393594
H	-3.952688	-1.864386	4.495053
H	-4.643613	-0.404592	3.821322
H	0.500662	2.015278	2.502387
H	-0.393509	3.460914	2.024402
H	1.905212	0.683478	0.244964
H	0.458695	4.719445	-0.252636
H	4.148756	2.392690	-2.160978
H	2.818436	1.983171	-3.218542
H	1.718832	-0.316658	-2.966579
H	5.402940	0.676410	-1.044827
H	2.171899	-2.708713	-2.605580
H	5.862259	-1.716233	-0.683697
H	4.245494	-3.420003	-1.457944

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	1.334965
O1	C14	1.431930
O2	C10	1.204279
O3	C17	1.345007
O3	C18	1.352425
C4	C7	1.509762
C4	C6	1.521141
C4	C8	1.509734
C4	C5	1.494469
C5	H26	1.087739
C5	C9	1.486054
C5	C6	1.507844
C6	H27	1.084344
C6	C10	1.478611
C7	H30	1.091857
C7	H29	1.091721
C7	H28	1.087265
C8	H32	1.089979
C8	H33	1.091195
C8	H31	1.092215
C9	H34	1.086876
C9	C11	1.333740
C11	C12	1.499163
C11	C13	1.498364
C12	H35	1.089229
C12	H37	1.092701
C12	H36	1.092991
C13	H38	1.087216
C13	H40	1.093157
C13	H39	1.092693
C14	H42	1.089691
C14	C15	1.487604
C14	H41	1.090947
C15	C16	1.432352
C15	C17	1.353382
C16	H43	1.076734
C16	C18	1.352875
C17	H44	1.078451
C18	C19	1.489284
C19	H46	1.094722
C19	H45	1.094525
C19	C20	1.504480
C20	C21	1.391579
C20	C22	1.388923
C21	C23	1.385505
C21	H47	1.083646
C22	H48	1.083462
C22	C24	1.387772
C23	C25	1.387961
C23	H49	1.082126
C24	H50	1.082092
C24	C25	1.385799
C25	H51	1.081956

Total SCF energy

	Value	Units
Total Energy	-1079.73176953	Eh
Nuclear Repulsion	2146.32936084	Eh
Electronic Energy	-3226.06113037	Eh
One Electron Energy	-5731.11931923	Eh
Two Electron Energy	2505.05818886	Eh
Potential Energy	-2154.64156172	Eh
Kinetic Energy	1074.90979219	Eh
Virial Ratio	2.00448594
Dispersion correction	-0.025257799	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.95997	21.53577	-0.42421
y	-15.13901	15.31105	0.17204
z	3.94915	-4.08211	-0.13295
μ [Debye]			1.21163

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73176953	Eh
Final Single Point Energy	-1079.75702733
Nuclear Repulsion	2146.32936084	Eh
Dispersion correction	-0.025257799	Eh

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