Bioresmethrin_CONF313_gas

Title:	Bioresmethrin_CONF313_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454376
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_CONF313_gas
O	-1.211485	1.615329	1.194383
O	-0.808221	-0.534568	1.664835
O	2.344115	2.234683	-1.443993
C	-3.418702	-0.937454	-0.018986
C	-3.716993	-1.081331	1.443135
C	-2.987938	0.144857	0.957219
C	-2.401284	-1.856314	-0.649342
C	-4.546521	-0.568696	-0.951835
C	-5.091732	-0.953003	1.986333
C	-1.564940	0.334575	1.313611
C	-5.903092	-1.975065	2.261047
C	-7.273040	-1.754455	2.827174
C	-5.529918	-3.408366	2.034870
C	0.151931	1.954289	1.468059
C	1.028632	1.764893	0.281529
C	1.463093	0.541207	-0.323567
C	1.599260	2.749835	-0.450709
C	2.255470	0.889641	-1.363244
C	3.041661	0.093756	-2.342426
C	4.524641	0.143084	-2.061208
C	5.096642	-0.746145	-1.157937
C	5.334703	1.094972	-2.668175
C	6.451292	-0.690802	-0.870852
C	6.690907	1.155115	-2.382140
C	7.252909	0.261959	-1.482707
H	-3.075066	-1.789383	1.959610
H	-3.561758	1.063797	0.899076
H	-2.905570	-2.740108	-1.045172
H	-1.893957	-1.366544	-1.483261
H	-1.643287	-2.193416	0.052956
H	-5.106363	-1.459701	-1.242533
H	-5.255392	0.124283	-0.500325
H	-4.158318	-0.106045	-1.860738
H	-5.452711	0.053694	2.176950
H	-7.492140	-0.697170	2.970856
H	-7.385000	-2.254064	3.792729
H	-8.041037	-2.171335	2.170689
H	-5.556075	-3.970450	2.971749
H	-4.540568	-3.528348	1.598175
H	-6.246813	-3.890451	1.365416
H	0.518462	1.380827	2.321032
H	0.128792	3.006134	1.753101
H	1.217110	-0.459393	-0.010489
H	1.562747	3.825083	-0.377698
H	2.842252	0.446280	-3.358245
H	2.687181	-0.937394	-2.297723
H	4.474309	-1.489090	-0.672982
H	4.901326	1.796673	-3.370531
H	6.882029	-1.393054	-0.169125
H	7.309541	1.901502	-2.863171
H	8.310965	0.306189	-1.260611

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	1.431327
O1	C10	1.333970
O2	C10	1.204737
O3	C17	1.344174
O3	C18	1.350376
C4	C6	1.519846
C4	C8	1.509359
C4	C5	1.499158
C4	C7	1.508904
C5	C6	1.507041
C5	C9	1.483725
C5	H26	1.086349
C6	C10	1.479166
C6	H27	1.084943
C7	H28	1.091823
C7	H30	1.086931
C7	H29	1.092097
C8	H31	1.091704
C8	H33	1.091262
C8	H32	1.089302
C9	H34	1.086315
C9	C11	1.333560
C11	C13	1.498255
C11	C12	1.498641
C12	H37	1.092969
C12	H36	1.092905
C12	H35	1.089266
C13	H38	1.092870
C13	H39	1.088077
C13	H40	1.092938
C14	H41	1.091223
C14	H42	1.090029
C14	C15	1.487390
C15	C16	1.432587
C15	C17	1.353477
C16	C18	1.352847
C16	H43	1.076906
C17	H44	1.078342
C18	C19	1.486717
C19	C20	1.510214
C19	H45	1.093584
C19	H46	1.091295
C20	C21	1.390616
C20	C22	1.389496
C21	H47	1.083719
C21	C23	1.385842
C22	C24	1.387344
C22	H48	1.083284
C23	H49	1.082180
C23	C25	1.387339
C24	H50	1.082216
C24	C25	1.386562
C25	H51	1.082019

Total SCF energy

	Value	Units
Total Energy	-1079.73267094	Eh
Nuclear Repulsion	2043.78432287	Eh
Electronic Energy	-3123.51699381	Eh
One Electron Energy	-5525.92962888	Eh
Two Electron Energy	2402.41263507	Eh
Potential Energy	-2154.64614568	Eh
Kinetic Energy	1074.91347475	Eh
Virial Ratio	2.00448333
Dispersion correction	-0.022633792	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.74281	29.24587	-0.49694
y	-15.62990	15.72628	0.09638
z	3.29673	-3.51823	-0.22150
μ [Debye]			1.40444

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73267094	Eh
Final Single Point Energy	-1079.75530473
Nuclear Repulsion	2043.78432287	Eh
Dispersion correction	-0.022633792	Eh

Report data

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