Bioresmethrin_CONF47_gas

Title:	Bioresmethrin_CONF47_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454400
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_CONF47_gas
O	-1.774426	2.342390	0.142005
O	-0.965544	1.375605	1.992846
O	2.075443	3.012964	-1.700189
C	-1.558126	-1.171996	0.237058
C	-2.537433	-1.075086	1.368656
C	-2.328197	0.119570	0.481538
C	-0.083388	-1.259946	0.547222
C	-1.947450	-1.936134	-1.004652
C	-3.849593	-1.773967	1.352393
C	-1.619459	1.315448	0.983622
C	-4.023102	-3.077426	1.573909
C	-5.385941	-3.700993	1.559897
C	-2.892516	-4.018060	1.858586
C	-0.929768	3.483100	0.328229
C	0.421776	3.215666	-0.234671
C	1.497866	2.494216	0.371795
C	0.840858	3.502490	-1.489814
C	2.467865	2.392798	-0.565130
C	3.756795	1.648496	-0.595217
C	3.541090	0.192594	-0.941095
C	3.131764	-0.178629	-2.218826
C	3.701819	-0.796503	0.021124
C	2.886745	-1.507815	-2.523595
C	3.460760	-2.129240	-0.281842
C	3.050204	-2.488966	-1.555056
H	-2.077060	-0.975323	2.348915
H	-3.099489	0.328682	-0.252548
H	0.183966	-0.766300	1.478146
H	0.210299	-2.308444	0.631502
H	0.519456	-0.821150	-0.250445
H	-1.739877	-3.000895	-0.879217
H	-3.005423	-1.837179	-1.243641
H	-1.370383	-1.585052	-1.861757
H	-4.727106	-1.162345	1.162237
H	-5.613011	-4.172379	2.519284
H	-5.449156	-4.488339	0.804566
H	-6.168213	-2.972341	1.351601
H	-2.870926	-4.831016	1.128478
H	-3.017116	-4.486557	2.838057
H	-1.921046	-3.527873	1.844215
H	-0.878926	3.760570	1.381741
H	-1.422963	4.289734	-0.213054
H	1.519579	2.082116	1.366433
H	0.380562	4.030686	-2.309286
H	4.234076	1.726679	0.382887
H	4.438107	2.113630	-1.311761
H	2.997556	0.579611	-2.980838
H	4.015300	-0.523508	1.021709
H	2.568195	-1.779852	-3.521453
H	3.591439	-2.885612	0.480975
H	2.859754	-3.526921	-1.793820

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	1.431554
O1	C10	1.336766
O2	C10	1.204058
O3	C17	1.344654
O3	C18	1.351651
C4	C6	1.523457
C4	C5	1.499649
C4	C8	1.509080
C4	C7	1.509566
C5	C9	1.486763
C5	C6	1.502651
C5	H26	1.087568
C6	C10	1.478013
C6	H27	1.085127
C7	H29	1.092110
C7	H28	1.087099
C7	H30	1.091895
C8	H31	1.092033
C8	H32	1.089135
C8	H33	1.091281
C9	H34	1.086402
C9	C11	1.333484
C11	C12	1.498787
C11	C13	1.498018
C12	H35	1.092790
C12	H37	1.089160
C12	H36	1.092902
C13	H39	1.092876
C13	H40	1.088230
C13	H38	1.092896
C14	H41	1.090625
C14	H42	1.089443
C14	C15	1.488304
C15	C16	1.430476
C15	C17	1.353987
C16	H43	1.076848
C16	C18	1.352410
C17	H44	1.078146
C18	C19	1.488701
C19	H45	1.091145
C19	H46	1.092690
C19	C20	1.511890
C20	C21	1.392103
C20	C22	1.389249
C21	H47	1.083329
C21	C23	1.385516
C22	H48	1.083498
C22	C24	1.387835
C23	C25	1.388324
C23	H49	1.082219
C24	C25	1.385292
C24	H50	1.082158
C25	H51	1.081957

Total SCF energy

	Value	Units
Total Energy	-1079.73012831	Eh
Nuclear Repulsion	2185.20246648	Eh
Electronic Energy	-3264.93259479	Eh
One Electron Energy	-5808.91197661	Eh
Two Electron Energy	2543.97938182	Eh
Potential Energy	-2154.64576147	Eh
Kinetic Energy	1074.91563316	Eh
Virial Ratio	2.00447895
Dispersion correction	-0.027108115	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.34193	14.28754	-0.05439
y	-24.96190	24.59102	-0.37088
z	3.70177	-4.20577	-0.50399
μ [Debye]			1.59653

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73012831	Eh
Final Single Point Energy	-1079.75723643
Nuclear Repulsion	2185.20246648	Eh
Dispersion correction	-0.027108115	Eh

Report data

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