Phenothrin_RS_CONF30_gas

Title:	Phenothrin_RS_CONF30_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406147
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RS_CONF30_gas
O	-1.499239	1.751766	1.528734
O	-2.532050	1.588977	-0.443130
O	3.307969	0.967086	-0.251276
C	-3.573570	-1.167199	0.477304
C	-2.129866	-1.482757	0.216819
C	-2.516518	-0.274790	1.076267
C	-4.287626	-2.055895	1.469845
C	-4.472364	-0.711187	-0.646713
C	-1.493512	-1.322186	-1.103604
C	-2.219751	1.096214	0.608471
C	-0.747892	-2.234081	-1.735094
C	-0.130827	-1.922341	-3.066376
C	-0.449825	-3.612014	-1.227197
C	-0.940718	2.999592	1.121329
C	0.151341	2.799427	0.107392
C	1.224687	1.974831	0.424893
C	0.089788	3.401927	-1.140839
C	2.218856	1.742534	-0.514180
C	1.103688	3.188072	-2.062259
C	2.164720	2.351192	-1.760975
C	3.192730	-0.168527	0.495080
C	2.099142	-1.022398	0.402972
C	4.259426	-0.478413	1.327784
C	2.083394	-2.182445	1.162580
C	4.234243	-1.649277	2.069054
C	3.144745	-2.504419	1.995901
H	-1.732087	-2.295736	0.814772
H	-2.330780	-0.409579	2.135818
H	-5.124144	-1.529109	1.932939
H	-3.626964	-2.393812	2.269880
H	-4.685889	-2.942964	0.974064
H	-3.965871	-0.125820	-1.405871
H	-5.292734	-0.106170	-0.257757
H	-4.907851	-1.586458	-1.131917
H	-1.638783	-0.372278	-1.604249
H	-0.367422	-0.913305	-3.401548
H	-0.470734	-2.622274	-3.834117
H	0.957749	-2.013944	-3.021408
H	-0.838800	-4.363074	-1.919342
H	-0.877263	-3.824650	-0.249315
H	0.628791	-3.777315	-1.167866
H	-0.545122	3.434905	2.039479
H	-1.712702	3.668192	0.734924
H	1.276786	1.504905	1.399832
H	-0.758601	4.021757	-1.398818
H	1.055433	3.657246	-3.035860
H	2.950569	2.164538	-2.480814
H	1.263690	-0.796573	-0.248768
H	5.103465	0.196435	1.384483
H	1.228326	-2.841863	1.092348
H	5.070168	-1.888092	2.713319
H	3.124250	-3.414314	2.580186

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	1.426532
O1	C10	1.340063
O2	C10	1.202585
O3	C21	1.363798
O3	C18	1.362573
C4	C8	1.509699
C4	C5	1.500570
C4	C7	1.511554
C4	C6	1.507484
C5	H27	1.084763
C5	C9	1.474533
C5	C6	1.532101
C6	H28	1.084119
C6	C10	1.478701
C7	H30	1.091200
C7	H29	1.091660
C7	H31	1.091469
C8	H33	1.091027
C8	H32	1.084210
C8	H34	1.091408
C9	C11	1.336518
C9	H35	1.083547
C11	C13	1.498500
C11	C12	1.500088
C12	H38	1.093348
C12	H36	1.089253
C12	H37	1.093101
C13	H41	1.092821
C13	H39	1.092912
C13	H40	1.088196
C14	H43	1.091922
C14	H42	1.090410
C14	C15	1.503571
C15	C16	1.390265
C15	C17	1.387399
C16	H44	1.083536
C16	C18	1.387152
C17	C19	1.386630
C17	H45	1.081899
C18	C20	1.388486
C19	C20	1.384532
C19	H46	1.081828
C20	H47	1.081927
C21	C23	1.388260
C21	C22	1.390509
C22	H48	1.083394
C22	C24	1.386709
C23	H49	1.082144
C23	C25	1.386015
C24	H50	1.082084
C24	C26	1.387284
C25	C26	1.386948
C25	H51	1.082072
C26	H52	1.081535

Total SCF energy

	Value	Units
Total Energy	-1117.84467237	Eh
Nuclear Repulsion	2367.99208376	Eh
Electronic Energy	-3485.83675614	Eh
One Electron Energy	-6224.75835461	Eh
Two Electron Energy	2738.92159848	Eh
Potential Energy	-2230.70322996	Eh
Kinetic Energy	1112.85855759	Eh
Virial Ratio	2.00448046
Dispersion correction	-0.028573011	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.79405	15.67617	-0.11788
y	-19.01747	18.52094	-0.49654
z	-5.07962	5.48544	0.40582
μ [Debye]			1.65730

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84467237	Eh
Final Single Point Energy	-1117.87324539
Nuclear Repulsion	2367.99208376	Eh
Dispersion correction	-0.028573011	Eh

Report data

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