Phenothrin_RS_CONF110_gas

Title:	Phenothrin_RS_CONF110_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417171
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_CONF110_gas
O	-1.120650	-0.666540	1.711763
O	-2.573821	1.017963	1.485772
O	3.381858	0.514592	-1.043487
C	-4.554799	-1.028458	0.303436
C	-3.607779	-0.792125	-0.823837
C	-3.070915	-1.143361	0.567538
C	-5.300786	-2.344053	0.301866
C	-5.377386	0.103927	0.869761
C	-3.396591	0.548991	-1.423102
C	-2.277848	-0.130866	1.294462
C	-2.266669	0.951038	-2.005120
C	-2.139229	2.319618	-2.599770
C	-1.034068	0.105769	-2.090010
C	-0.182849	0.210714	2.333776
C	0.604329	0.991427	1.317746
C	1.646268	0.365520	0.638901
C	0.287154	2.312217	1.029637
C	2.373880	1.066463	-0.312919
C	1.015365	3.001751	0.070758
C	2.059398	2.389497	-0.600029
C	4.057322	-0.577335	-0.578269
C	4.701857	-0.560756	0.652374
C	4.135990	-1.689939	-1.401343
C	5.426587	-1.671922	1.053181
C	4.873836	-2.791555	-0.993513
C	5.516689	-2.789562	0.234904
H	-3.508960	-1.617811	-1.524236
H	-2.685767	-2.151446	0.671102
H	-6.211618	-2.266160	-0.294817
H	-5.590132	-2.632426	1.313925
H	-4.702611	-3.154985	-0.116305
H	-5.639227	-0.100703	1.909090
H	-6.309760	0.189531	0.307777
H	-4.874212	1.064755	0.843978
H	-4.234011	1.238279	-1.390372
H	-3.064355	2.889166	-2.521292
H	-1.861477	2.267759	-3.655567
H	-1.349934	2.882751	-2.095095
H	-0.734966	-0.040942	-3.131261
H	-1.153060	-0.874878	-1.633565
H	-0.197372	0.602319	-1.592817
H	0.475125	-0.445837	2.903259
H	-0.684020	0.880118	3.034832
H	1.879839	-0.670328	0.854221
H	-0.534652	2.792793	1.541384
H	0.769940	4.031413	-0.154129
H	2.633380	2.923742	-1.345757
H	4.642825	0.314895	1.286210
H	3.627756	-1.682882	-2.356644
H	5.931725	-1.659305	2.009927
H	4.939318	-3.657349	-1.639114
H	6.089001	-3.650753	0.551985

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	1.341713
O1	C14	1.426866
O2	C10	1.201669
O3	C18	1.361731
O3	C21	1.365644
C4	C6	1.511577
C4	C5	1.491122
C4	C7	1.512379
C4	C8	1.509857
C5	H27	1.087236
C5	C6	1.532160
C5	C9	1.484019
C6	H28	1.084112
C6	C10	1.477335
C7	H29	1.091656
C7	H31	1.091005
C7	H30	1.091395
C8	H34	1.084914
C8	H33	1.092005
C8	H32	1.091164
C9	H35	1.085109
C9	C11	1.333083
C11	C12	1.497618
C11	C13	1.496994
C12	H37	1.092951
C12	H36	1.089221
C12	H38	1.093070
C13	H39	1.093247
C13	H40	1.088196
C13	H41	1.092622
C14	H43	1.091217
C14	C15	1.503821
C14	H42	1.090092
C15	C16	1.392202
C15	C17	1.388558
C16	C18	1.388057
C16	H44	1.083466
C17	C19	1.387515
C17	H45	1.080835
C18	C20	1.389874
C19	C20	1.383768
C19	H46	1.082133
C20	H47	1.082120
C21	C23	1.386192
C21	C22	1.389310
C22	C24	1.385846
C22	H48	1.082588
C23	C25	1.387191
C23	H49	1.082105
C24	H50	1.081983
C24	C26	1.388098
C25	C26	1.386460
C25	H51	1.081983
C26	H52	1.081541

Total SCF energy

	Value	Units
Total Energy	-1117.84399378	Eh
Nuclear Repulsion	2306.23934540	Eh
Electronic Energy	-3424.08333918	Eh
One Electron Energy	-6101.48954784	Eh
Two Electron Energy	2677.40620866	Eh
Potential Energy	-2230.70446129	Eh
Kinetic Energy	1112.86046751	Eh
Virial Ratio	2.00447812
Dispersion correction	-0.027924212	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.97351	22.35192	0.37841
y	-2.18193	1.53625	-0.64569
z	-5.96363	6.04140	0.07776
μ [Debye]			1.91252

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84399378	Eh
Final Single Point Energy	-1117.87191799
Nuclear Repulsion	2306.2393454	Eh
Dispersion correction	-0.027924212	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License