Phenothrin_RR_CONF123_gas

Title:	Phenothrin_RR_CONF123_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461507
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RR_CONF123_gas
O	0.446464	-2.844830	0.196878
O	-0.266533	-1.211177	1.550788
O	2.934801	2.195945	0.128357
C	-3.125322	-2.132219	0.639320
C	-2.667587	-0.975539	-0.179246
C	-1.765993	-2.193140	-0.031215
C	-4.160970	-3.068619	0.062761
C	-3.242135	-1.967163	2.134774
C	-3.247428	-0.630278	-1.501052
C	-0.486324	-2.015599	0.681532
C	-2.587836	-0.011026	-2.482020
C	-3.259149	0.334656	-3.776525
C	-1.148769	0.394443	-2.381200
C	1.804760	-2.568999	0.547632
C	2.297912	-1.391298	-0.244834
C	2.432591	-0.146597	0.352872
C	2.539335	-1.530880	-1.608896
C	2.778357	0.957231	-0.417600
C	2.906431	-0.430666	-2.364395
C	3.014826	0.821055	-1.776374
C	1.994547	2.700242	0.979294
C	0.655182	2.333247	0.937777
C	2.431603	3.657482	1.885951
C	-0.238148	2.923871	1.818399
C	1.524537	4.246111	2.751474
C	0.186421	3.880289	2.727333
H	-2.324814	-0.128152	0.410093
H	-1.707734	-2.843681	-0.895861
H	-5.168333	-2.690716	0.249241
H	-4.086994	-4.052397	0.528602
H	-4.051598	-3.204386	-1.013210
H	-4.234735	-1.586980	2.384101
H	-2.507574	-1.276948	2.541320
H	-3.120215	-2.925447	2.643168
H	-4.293030	-0.877997	-1.659931
H	-3.235870	1.412365	-3.956096
H	-4.300066	0.014256	-3.798072
H	-2.745446	-0.131672	-4.620865
H	-0.679130	0.089438	-1.448259
H	-1.045131	1.479087	-2.469000
H	-0.563458	-0.038584	-3.195886
H	2.349433	-3.475564	0.285054
H	1.910403	-2.404943	1.621060
H	2.235889	-0.033236	1.411312
H	2.435138	-2.500528	-2.079742
H	3.098299	-0.540840	-3.423480
H	3.284988	1.690248	-2.361275
H	0.302885	1.588071	0.237774
H	3.477271	3.935050	1.904400
H	-1.277950	2.626301	1.787583
H	1.870715	4.991318	3.455474
H	-0.517403	4.335311	3.410850

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	1.338883
O1	C14	1.429713
O2	C10	1.204578
O3	C18	1.362702
O3	C21	1.364730
C4	C8	1.509063
C4	C5	1.489121
C4	C7	1.510573
C4	C6	1.516939
C5	C9	1.484113
C5	C6	1.522280
C5	H27	1.087602
C6	C10	1.475494
C6	H28	1.083610
C7	H29	1.091955
C7	H31	1.090004
C7	H30	1.091008
C8	H32	1.091768
C8	H33	1.086856
C8	H34	1.091621
C9	C11	1.334478
C9	H35	1.086228
C11	C12	1.498633
C11	C13	1.498494
C12	H38	1.092823
C12	H36	1.092815
C12	H37	1.089325
C13	H40	1.093116
C13	H39	1.088103
C13	H41	1.092618
C14	H42	1.089714
C14	H43	1.091019
C14	C15	1.502724
C15	C17	1.392276
C15	C16	1.387325
C16	H44	1.082514
C16	C18	1.389826
C17	C19	1.384200
C17	H45	1.082945
C18	C20	1.385903
C19	C20	1.387200
C19	H46	1.081949
C20	H47	1.081940
C21	C22	1.389355
C21	C23	1.389012
C22	C24	1.386496
C22	H48	1.081390
C23	H49	1.082038
C23	C25	1.385057
C24	C26	1.386057
C24	H50	1.081982
C25	H51	1.082030
C25	C26	1.387430
C26	H52	1.081485

Total SCF energy

	Value	Units
Total Energy	-1117.84578672	Eh
Nuclear Repulsion	2341.10684616	Eh
Electronic Energy	-3458.95263287	Eh
One Electron Energy	-6171.04199930	Eh
Two Electron Energy	2712.08936643	Eh
Potential Energy	-2230.70643694	Eh
Kinetic Energy	1112.86065022	Eh
Virial Ratio	2.00447957
Dispersion correction	-0.028108653	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.89268	23.52873	-0.36395
y	-6.30648	5.82138	-0.48510
z	-8.01100	7.41617	-0.59484
μ [Debye]			2.15920

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84578672	Eh
Final Single Point Energy	-1117.87389537
Nuclear Repulsion	2341.10684616	Eh
Dispersion correction	-0.028108653	Eh

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