Bioresmethrin_CONF56_gas

Title:	Bioresmethrin_CONF56_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454408
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_CONF56_gas
O	-1.722185	2.028439	0.153318
O	-1.026957	1.127465	2.081257
O	2.623210	2.352589	0.326160
C	-1.178161	-1.411264	0.168389
C	-2.164057	-1.490057	1.288216
C	-2.110359	-0.240103	0.447612
C	0.293867	-1.310950	0.491098
C	-1.452886	-2.167570	-1.108659
C	-3.352649	-2.380582	1.235554
C	-1.566172	1.011556	1.012097
C	-4.539783	-2.108733	1.779379
C	-5.676651	-3.081862	1.701178
C	-4.837268	-0.834845	2.509635
C	-0.935027	3.196012	0.402024
C	0.489368	2.904814	0.091188
C	1.030019	2.569732	-1.190688
C	1.507296	2.744514	0.966568
C	2.324502	2.235403	-0.985924
C	3.371082	1.667590	-1.877090
C	3.414195	0.160762	-1.765122
C	2.734314	-0.635657	-2.679599
C	4.083699	-0.453529	-0.712024
C	2.725148	-2.016606	-2.550205
C	4.075287	-1.833460	-0.578561
C	3.395480	-2.619871	-1.496963
H	-1.725409	-1.365716	2.275586
H	-2.901371	-0.103356	-0.281806
H	0.486676	-0.807170	1.435613
H	0.724375	-2.311868	0.556886
H	0.836365	-0.777274	-0.292048
H	-2.513931	-2.201034	-1.356646
H	-0.928533	-1.701226	-1.944515
H	-1.095769	-3.196877	-1.031479
H	-3.222958	-3.338745	0.739961
H	-6.545337	-2.632377	1.213261
H	-6.003964	-3.385805	2.698616
H	-5.409318	-3.981426	1.147757
H	-5.659349	-0.295973	2.031264
H	-3.981939	-0.165094	2.564060
H	-5.160469	-1.045139	3.532215
H	-1.055918	3.544314	1.429150
H	-1.343837	3.954748	-0.264833
H	0.507174	2.555628	-2.133657
H	1.568760	2.852694	2.036778
H	4.347714	2.095219	-1.636368
H	3.147020	1.959392	-2.904269
H	2.204569	-0.171522	-3.503396
H	4.612487	0.152355	0.013529
H	2.193772	-2.621345	-3.273545
H	4.601104	-2.295932	0.246493
H	3.391038	-3.696884	-1.393426

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	1.340109
O1	C14	1.429930
O2	C10	1.203034
O3	C18	1.350749
O3	C17	1.344988
C4	C8	1.509412
C4	C5	1.494059
C4	C6	1.522687
C4	C7	1.510321
C5	H26	1.087553
C5	C9	1.486122
C5	C6	1.507277
C6	C10	1.476968
C6	H27	1.084643
C7	H29	1.091559
C7	H28	1.087694
C7	H30	1.091985
C8	H32	1.091365
C8	H33	1.092228
C8	H31	1.090153
C9	C11	1.333767
C9	H34	1.086512
C11	C12	1.498521
C11	C13	1.498186
C12	H35	1.093030
C12	H36	1.092885
C12	H37	1.089476
C13	H39	1.087711
C13	H38	1.093178
C13	H40	1.092864
C14	H41	1.091291
C14	H42	1.089727
C14	C15	1.486713
C15	C17	1.352096
C15	C16	1.431010
C16	C18	1.352550
C16	H43	1.078312
C17	H44	1.077418
C18	C19	1.487252
C19	H45	1.092988
C19	C20	1.511597
C19	H46	1.091077
C20	C22	1.390901
C20	C21	1.390248
C21	H47	1.083832
C21	C23	1.387028
C22	C24	1.386396
C22	H48	1.083116
C23	H49	1.082262
C23	C25	1.386576
C24	H50	1.082164
C24	C25	1.387098
C25	H51	1.081987

Total SCF energy

	Value	Units
Total Energy	-1079.72971871	Eh
Nuclear Repulsion	2200.38513071	Eh
Electronic Energy	-3280.11484942	Eh
One Electron Energy	-5839.34416004	Eh
Two Electron Energy	2559.22931062	Eh
Potential Energy	-2154.64875311	Eh
Kinetic Energy	1074.91903440	Eh
Virial Ratio	2.00447539
Dispersion correction	-0.027566858	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.65044	17.55342	-0.09702
y	-17.42187	17.31962	-0.10224
z	1.20176	-1.91105	-0.70929
μ [Debye]			1.83813

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.72971871	Eh
Final Single Point Energy	-1079.75728557
Nuclear Repulsion	2200.38513071	Eh
Dispersion correction	-0.027566858	Eh

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