Bioresmethrin_CONF115_gas

Title:	Bioresmethrin_CONF115_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454310
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_CONF115_gas
O	-1.650898	1.894410	0.828372
O	-2.409641	1.393409	-1.216057
O	1.868626	0.518193	-1.498276
C	-4.851916	0.202239	0.349841
C	-3.890013	-0.887362	0.021407
C	-3.387645	0.367014	0.712870
C	-5.463767	1.005290	-0.772038
C	-5.783057	0.017632	1.524942
C	-3.887013	-2.191836	0.731448
C	-2.465232	1.257234	-0.021520
C	-2.799262	-2.888909	1.064173
C	-2.906077	-4.218390	1.747789
C	-1.400350	-2.427334	0.789293
C	-0.560892	2.619340	0.255599
C	0.509675	1.693569	-0.199268
C	1.311469	0.833343	0.617074
C	0.894260	1.444646	-1.471375
C	2.115473	0.143869	-0.225022
C	3.175153	-0.875324	-0.004800
C	4.557703	-0.356237	-0.319005
C	5.090740	-0.476508	-1.597357
C	5.309603	0.279130	0.663116
C	6.351052	0.024450	-1.887622
C	6.570664	0.779089	0.377776
C	7.094876	0.653862	-0.900625
H	-3.614179	-0.933734	-1.029651
H	-3.163957	0.266642	1.768636
H	-4.818917	1.072383	-1.644007
H	-6.401673	0.541435	-1.082945
H	-5.692943	2.021170	-0.445036
H	-6.678717	-0.530363	1.225121
H	-5.318973	-0.530616	2.344709
H	-6.104583	0.985314	1.913297
H	-4.859405	-2.618858	0.961780
H	-3.940618	-4.500125	1.939824
H	-2.375395	-4.212605	2.703245
H	-2.449893	-5.007174	1.144338
H	-0.835896	-2.330676	1.720612
H	-1.351695	-1.472501	0.271445
H	-0.866601	-3.161366	0.180317
H	-0.205916	3.262680	1.060664
H	-0.899561	3.257623	-0.562195
H	1.285864	0.743833	1.691341
H	0.555427	1.827365	-2.420031
H	2.965909	-1.765012	-0.605903
H	3.122572	-1.190056	1.038825
H	4.514882	-0.964990	-2.373991
H	4.904416	0.383544	1.662945
H	6.752083	-0.075984	-2.887709
H	7.145444	1.265386	1.155190
H	8.079685	1.041851	-1.125130

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	1.338450
O1	C14	1.428883
O2	C10	1.203558
O3	C17	1.344778
O3	C18	1.349899
C4	C6	1.517574
C4	C8	1.510618
C4	C7	1.509260
C4	C5	1.490086
C5	H26	1.087639
C5	C9	1.485200
C5	C6	1.517878
C6	H27	1.083860
C6	C10	1.477385
C7	H28	1.086583
C7	H30	1.091542
C7	H29	1.091555
C8	H31	1.091970
C8	H33	1.091149
C8	H32	1.089939
C9	C11	1.334099
C9	H34	1.086714
C11	C12	1.498753
C11	C13	1.498521
C12	H36	1.092956
C12	H37	1.092903
C12	H35	1.089278
C13	H39	1.087309
C13	H38	1.093301
C13	H40	1.092951
C14	H42	1.091279
C14	H41	1.089965
C14	C15	1.486630
C15	C17	1.352082
C15	C16	1.431529
C16	H43	1.078294
C16	C18	1.353116
C17	H44	1.077604
C18	C19	1.486665
C19	H46	1.091318
C19	C20	1.509841
C19	H45	1.093916
C20	C21	1.390244
C20	C22	1.390542
C21	C23	1.386939
C21	H47	1.083230
C22	H48	1.083853
C22	C24	1.386237
C23	H49	1.082168
C23	C25	1.386938
C24	H50	1.082233
C24	C25	1.387368
C25	H51	1.082029

Total SCF energy

	Value	Units
Total Energy	-1079.73119555	Eh
Nuclear Repulsion	2097.57336357	Eh
Electronic Energy	-3177.30455912	Eh
One Electron Energy	-5633.53341887	Eh
Two Electron Energy	2456.22885975	Eh
Potential Energy	-2154.64561131	Eh
Kinetic Energy	1074.91441576	Eh
Virial Ratio	2.00448108
Dispersion correction	-0.023761588	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.87079	20.03804	0.16725
y	-12.66308	12.40051	-0.26256
z	8.33476	-7.61955	0.71522
μ [Debye]			1.98268

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73119555	Eh
Final Single Point Energy	-1079.75495714
Nuclear Repulsion	2097.57336357	Eh
Dispersion correction	-0.023761588	Eh

Report data

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