Phenothrin_RS_CONF128_gas

Title:	Phenothrin_RS_CONF128_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410344
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_CONF128_gas
O	-1.977517	1.431398	-1.806715
O	-1.024739	-0.534562	-1.338439
O	3.457824	1.103253	-0.162776
C	-3.792691	-1.329325	-0.160235
C	-3.106344	-0.628659	0.971534
C	-3.169401	0.025365	-0.413494
C	-5.304050	-1.336297	-0.132972
C	-3.219691	-2.592474	-0.754483
C	-1.846893	-1.103986	1.570644
C	-1.945159	0.231697	-1.213808
C	-1.496016	-0.999958	2.855977
C	-0.183152	-1.546429	3.333990
C	-2.316070	-0.357390	3.934171
C	-0.802458	1.841549	-2.509861
C	0.271880	2.271048	-1.551644
C	1.387434	1.472660	-1.345655
C	0.123409	3.450794	-0.829861
C	2.335865	1.838350	-0.398977
C	1.085803	3.820911	0.094089
C	2.189434	3.013877	0.322551
C	3.424861	-0.260156	-0.148768
C	2.308839	-0.995336	0.233925
C	4.605884	-0.905747	-0.492438
C	2.385810	-2.379902	0.251932
C	4.670190	-2.288780	-0.452886
C	3.559585	-3.035056	-0.086797
H	-3.780760	-0.145977	1.669473
H	-3.869087	0.849698	-0.487994
H	-5.672843	-2.185051	0.445868
H	-5.712760	-1.418437	-1.141835
H	-5.710821	-0.429162	0.316298
H	-2.135943	-2.610168	-0.797086
H	-3.587185	-2.730801	-1.772766
H	-3.549169	-3.450373	-0.165726
H	-1.146045	-1.591442	0.904703
H	0.435713	-0.758512	3.770536
H	0.391218	-2.007934	2.532058
H	-0.329133	-2.297018	4.115214
H	-2.520005	-1.071897	4.735754
H	-3.272235	0.032939	3.593067
H	-1.767069	0.470333	4.389780
H	-1.130906	2.678479	-3.125910
H	-0.449652	1.049367	-3.172524
H	1.495844	0.552219	-1.904453
H	-0.745753	4.076949	-0.988445
H	0.973878	4.740120	0.653647
H	2.938713	3.288519	1.053227
H	1.382314	-0.506195	0.505155
H	5.466518	-0.318590	-0.784956
H	1.510401	-2.949719	0.535827
H	5.594052	-2.784702	-0.720150
H	3.608216	-4.115201	-0.066712

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	1.338607
O1	C14	1.429476
O2	C10	1.204101
O3	C21	1.363879
O3	C18	1.361966
C4	C7	1.511621
C4	C8	1.508975
C4	C5	1.497634
C4	C6	1.512553
C5	C9	1.473460
C5	C6	1.532979
C5	H27	1.083945
C6	H28	1.083806
C6	C10	1.477107
C7	H29	1.091534
C7	H30	1.091602
C7	H31	1.090963
C8	H34	1.091413
C8	H32	1.084729
C8	H33	1.091369
C9	C11	1.336420
C9	H35	1.082718
C11	C13	1.499295
C11	C12	1.500246
C12	H37	1.089028
C12	H38	1.093163
C12	H36	1.092877
C13	H40	1.087640
C13	H41	1.092752
C13	H39	1.092998
C14	H43	1.091397
C14	H42	1.089884
C14	C15	1.502282
C15	C17	1.390976
C15	C16	1.387197
C16	H44	1.082229
C16	C18	1.389046
C17	C19	1.384512
C17	H45	1.082895
C18	C20	1.387050
C19	C20	1.386182
C19	H46	1.081932
C20	H47	1.082005
C21	C23	1.389141
C21	C22	1.390125
C22	H48	1.082254
C22	C24	1.386821
C23	C25	1.385092
C23	H49	1.082133
C24	H50	1.082418
C24	C26	1.386258
C25	H51	1.082077
C25	C26	1.387225
C26	H52	1.081426

Total SCF energy

	Value	Units
Total Energy	-1117.84492067	Eh
Nuclear Repulsion	2327.08856470	Eh
Electronic Energy	-3444.93348537	Eh
One Electron Energy	-6143.15810451	Eh
Two Electron Energy	2698.22461914	Eh
Potential Energy	-2230.69806016	Eh
Kinetic Energy	1112.85313948	Eh
Virial Ratio	2.00448557
Dispersion correction	-0.026572508	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.21016	19.39378	-0.81638
y	-12.53139	12.73928	0.20789
z	13.29475	-13.07885	0.21590
μ [Debye]			2.21050

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84492067	Eh
Final Single Point Energy	-1117.87149318
Nuclear Repulsion	2327.0885647	Eh
Dispersion correction	-0.026572508	Eh

Report data

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