Phenothrin_RR_CONF91_gas

Title:	Phenothrin_RR_CONF91_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461675
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_CONF91_gas
O	0.198917	-2.402051	0.552358
O	0.653110	-2.842162	-1.589417
O	2.787334	2.054020	0.910803
C	-2.747245	-2.643890	-0.391686
C	-2.349925	-1.227731	-0.090803
C	-1.510602	-2.056825	-1.042484
C	-3.913157	-2.919543	-1.311929
C	-2.626808	-3.672310	0.707464
C	-3.089120	-0.056613	-0.595887
C	-0.121320	-2.476637	-0.747694
C	-3.369538	1.061795	0.078678
C	-4.132387	2.176921	-0.572876
C	-2.974771	1.334175	1.498203
C	1.553081	-2.684818	0.893380
C	2.470328	-1.566917	0.484226
C	2.191053	-0.268299	0.892662
C	3.590193	-1.813816	-0.297947
C	3.022522	0.770952	0.504321
C	4.431662	-0.772812	-0.657205
C	4.147602	0.526482	-0.268235
C	1.611205	2.666081	0.599072
C	0.759241	2.233218	-0.410317
C	1.305291	3.807457	1.331932
C	-0.395030	2.954657	-0.680154
C	0.153770	4.519683	1.045393
C	-0.704791	4.098065	0.039343
H	-1.905537	-1.101085	0.888584
H	-1.626967	-1.836397	-2.098139
H	-3.839373	-3.926615	-1.725784
H	-3.969324	-2.228553	-2.151821
H	-4.855869	-2.851345	-0.766214
H	-1.856738	-3.431091	1.435412
H	-2.404997	-4.658828	0.295056
H	-3.574331	-3.747135	1.244164
H	-3.431441	-0.115987	-1.625073
H	-4.373964	1.961021	-1.613107
H	-3.562700	3.109296	-0.544554
H	-5.069308	2.373074	-0.045157
H	-2.465285	0.502975	1.979877
H	-3.854664	1.573135	2.100658
H	-2.311719	2.201200	1.548341
H	1.877651	-3.631079	0.456014
H	1.544694	-2.799802	1.977889
H	1.319034	-0.060271	1.501902
H	3.795202	-2.820014	-0.639308
H	5.302626	-0.969272	-1.267972
H	4.787247	1.349253	-0.558690
H	0.985101	1.349221	-0.991409
H	1.978218	4.131292	2.114978
H	-1.057401	2.608132	-1.462329
H	-0.074547	5.409817	1.616819
H	-1.602427	4.659301	-0.183573

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	1.424785
O1	C10	1.340988
O2	C10	1.200770
O3	C21	1.362011
O3	C18	1.366311
C4	C5	1.501299
C4	C8	1.510061
C4	C6	1.515740
C4	C7	1.510689
C5	H27	1.082921
C5	C6	1.515769
C5	C9	1.474122
C6	H28	1.084683
C6	C10	1.480962
C7	H29	1.091290
C7	H31	1.091404
C7	H30	1.089055
C8	H34	1.091534
C8	H33	1.092016
C8	H32	1.086785
C9	H35	1.086247
C9	C11	1.335855
C11	C13	1.498360
C11	C12	1.499989
C12	H38	1.093062
C12	H37	1.093009
C12	H36	1.089520
C13	H41	1.092650
C13	H39	1.087419
C13	H40	1.092825
C14	H42	1.091808
C14	C15	1.502815
C14	H43	1.090620
C15	C16	1.389685
C15	C17	1.388111
C16	H44	1.083912
C16	C18	1.386431
C17	H45	1.082123
C17	C19	1.385939
C18	C20	1.386511
C19	H46	1.081763
C19	C20	1.385696
C20	H47	1.081879
C21	C23	1.390470
C21	C22	1.389993
C22	C24	1.387670
C22	H48	1.081726
C23	H49	1.082063
C23	C25	1.383969
C24	C26	1.386005
C24	H50	1.081949
C25	C26	1.388173
C25	H51	1.082125
C26	H52	1.081863

Total SCF energy

	Value	Units
Total Energy	-1117.84508984	Eh
Nuclear Repulsion	2337.71333130	Eh
Electronic Energy	-3455.55842115	Eh
One Electron Energy	-6163.93889843	Eh
Two Electron Energy	2708.38047728	Eh
Potential Energy	-2230.70722939	Eh
Kinetic Energy	1112.86213954	Eh
Virial Ratio	2.00447760
Dispersion correction	-0.028121131	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.99689	27.36498	-0.63191
y	-2.38936	2.37834	-0.01102
z	0.58540	-0.05804	0.52736
μ [Debye]			2.09223

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84508984	Eh
Final Single Point Energy	-1117.87321098
Nuclear Repulsion	2337.7133313	Eh
Dispersion correction	-0.028121131	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License