Phenothrin_RR_CONF167_gas

Title:	Phenothrin_RR_CONF167_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417653
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_RR_CONF167_gas
O	0.193325	-2.175302	-1.581188
O	-0.520519	-0.130685	-1.018537
O	3.786293	1.777832	0.574520
C	-2.181984	-1.841699	1.038617
C	-3.063202	-1.297733	-0.047790
C	-1.808717	-2.053193	-0.418054
C	-2.613443	-3.073420	1.798359
C	-1.407541	-0.869071	1.894376
C	-4.383966	-1.872850	-0.366391
C	-0.673516	-1.324398	-1.022679
C	-5.533720	-1.207463	-0.498036
C	-6.803714	-1.930811	-0.835322
C	-5.684130	0.274150	-0.331618
C	1.415098	-1.621832	-2.070450
C	2.315827	-1.219535	-0.936914
C	2.639298	0.114114	-0.740854
C	2.792837	-2.183587	-0.053871
C	3.420582	0.486163	0.346110
C	3.586858	-1.806877	1.015950
C	3.896873	-0.472050	1.227816
C	2.898412	2.803303	0.433035
C	3.445242	4.053176	0.170432
C	1.524732	2.657128	0.585788
C	2.616028	5.156842	0.060556
C	0.707454	3.770841	0.460670
C	1.242174	5.022888	0.199871
H	-2.970385	-0.226623	-0.189105
H	-1.934438	-3.068753	-0.777826
H	-1.751019	-3.559795	2.257134
H	-3.108370	-3.811441	1.168765
H	-3.308744	-2.804788	2.595612
H	-1.162055	0.052668	1.372468
H	-0.474071	-1.313926	2.245329
H	-1.998444	-0.605239	2.773544
H	-4.413159	-2.948679	-0.513194
H	-7.555823	-1.791529	-0.054546
H	-6.645995	-3.001477	-0.960039
H	-7.241528	-1.547227	-1.760406
H	-6.424311	0.499396	0.440166
H	-6.049213	0.731923	-1.254161
H	-4.761359	0.778257	-0.054973
H	1.220876	-0.778716	-2.736378
H	1.862233	-2.422864	-2.659198
H	2.255388	0.863380	-1.421377
H	2.540106	-3.226325	-0.200311
H	3.961428	-2.555414	1.701505
H	4.506316	-0.168488	2.068614
H	4.516976	4.151909	0.058085
H	1.083175	1.690201	0.786507
H	3.050087	6.126934	-0.142979
H	-0.361930	3.648572	0.570519
H	0.595774	5.884714	0.105119

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	1.427738
O1	C10	1.336931
O2	C10	1.203485
O3	C18	1.361736
O3	C21	1.363797
C4	C7	1.510133
C4	C6	1.518535
C4	C5	1.500908
C4	C8	1.509335
C5	H27	1.084372
C5	C9	1.475359
C5	C6	1.510479
C6	C10	1.478308
C6	H28	1.084714
C7	H29	1.091243
C7	H31	1.091430
C7	H30	1.089044
C8	H32	1.087315
C8	H33	1.091985
C8	H34	1.091655
C9	H35	1.086191
C9	C11	1.334917
C11	C13	1.498498
C11	C12	1.499960
C12	H38	1.092977
C12	H37	1.089383
C12	H36	1.093014
C13	H41	1.087273
C13	H40	1.092670
C13	H39	1.092819
C14	H43	1.090049
C14	H42	1.091800
C14	C15	1.502684
C15	C16	1.386251
C15	C17	1.391654
C16	C18	1.389358
C16	H44	1.082542
C17	H45	1.082876
C17	C19	1.384520
C18	C20	1.386517
C19	C20	1.386636
C19	H46	1.081941
C20	H47	1.081902
C21	C23	1.389855
C21	C22	1.389304
C22	H48	1.082120
C22	C24	1.384828
C23	C25	1.387067
C23	H49	1.081762
C24	C26	1.387381
C24	H50	1.082087
C25	H51	1.081942
C25	C26	1.386205
C26	H52	1.081460

Total SCF energy

	Value	Units
Total Energy	-1117.84788278	Eh
Nuclear Repulsion	2252.00318518	Eh
Electronic Energy	-3369.85106797	Eh
One Electron Energy	-5992.82744387	Eh
Two Electron Energy	2622.97637591	Eh
Potential Energy	-2230.71158107	Eh
Kinetic Energy	1112.86369829	Eh
Virial Ratio	2.00447870
Dispersion correction	-0.024785342	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.42541	31.89268	-0.53274
y	-8.88960	8.23814	-0.65146
z	5.33302	-5.26560	0.06742
μ [Debye]			2.14591

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84788278	Eh
Final Single Point Energy	-1117.87266812
Nuclear Repulsion	2252.00318518	Eh
Dispersion correction	-0.024785342	Eh

Report data

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