Phenothrin_RR_CONF95_gas

Title:	Phenothrin_RR_CONF95_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410686
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_CONF95_gas
O	0.087399	-2.321939	0.000961
O	-0.463995	-1.074474	-1.777445
O	3.164531	1.424584	1.386115
C	-2.318521	0.241549	0.449019
C	-3.125550	-0.539655	-0.533032
C	-1.927815	-1.192521	0.117449
C	-2.865265	0.453814	1.840581
C	-1.475531	1.393563	-0.039750
C	-4.499580	-1.008013	-0.211781
C	-0.721933	-1.492424	-0.681046
C	-5.016140	-2.192839	-0.540144
C	-6.421952	-2.559917	-0.171849
C	-4.262536	-3.243407	-1.296598
C	1.315164	-2.690468	-0.594875
C	2.431567	-1.713047	-0.330670
C	2.254315	-0.561700	0.418019
C	3.694561	-2.004198	-0.842102
C	3.328683	0.293714	0.634628
C	4.761563	-1.158204	-0.601419
C	4.585329	0.005229	0.135205
C	2.327100	2.399070	0.931197
C	2.034866	2.578551	-0.415748
C	1.789137	3.254871	1.885343
C	1.200777	3.619291	-0.796695
C	0.960856	4.291128	1.487486
C	0.659719	4.479416	0.145904
H	-2.959074	-0.262232	-1.571445
H	-2.136378	-1.912412	0.900821
H	-3.512122	1.333254	1.869718
H	-2.050974	0.622387	2.547231
H	-3.445252	-0.397184	2.197605
H	-0.613151	1.557761	0.609595
H	-2.063870	2.312849	-0.027508
H	-1.107228	1.251081	-1.052849
H	-5.134566	-0.303386	0.318035
H	-6.442582	-3.466122	0.438952
H	-7.019501	-2.772379	-1.061869
H	-6.921017	-1.768376	0.385933
H	-4.795500	-3.509396	-2.212660
H	-4.180256	-4.161933	-0.710134
H	-3.259949	-2.929702	-1.577315
H	1.198559	-2.833620	-1.672193
H	1.568235	-3.657258	-0.155725
H	1.292204	-0.314936	0.848163
H	3.844525	-2.902862	-1.428987
H	5.739207	-1.397153	-0.998286
H	5.409076	0.681107	0.321901
H	2.444825	1.915197	-1.165672
H	2.027084	3.103889	2.930169
H	0.973917	3.753042	-1.846234
H	0.545105	4.953862	2.235114
H	0.010202	5.287854	-0.160746

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	1.413592
O1	C10	1.344711
O2	C10	1.201376
O3	C18	1.367679
O3	C21	1.363035
C4	C7	1.510109
C4	C5	1.491978
C4	C8	1.508862
C4	C6	1.522874
C5	C9	1.486782
C5	H27	1.087649
C5	C6	1.511267
C6	C10	1.477054
C6	H28	1.084165
C7	H30	1.091257
C7	H29	1.092102
C7	H31	1.089976
C8	H33	1.091503
C8	H34	1.087344
C8	H32	1.091929
C9	H35	1.086467
C9	C11	1.333593
C11	C12	1.498898
C11	C13	1.497944
C12	H38	1.089369
C12	H36	1.093028
C12	H37	1.092859
C13	H40	1.092886
C13	H39	1.092690
C13	H41	1.087379
C14	C15	1.507154
C14	H42	1.093025
C14	H43	1.091595
C15	C16	1.384758
C15	C17	1.393372
C16	C18	1.390295
C16	H44	1.082393
C17	H45	1.083753
C17	C19	1.382797
C18	C20	1.382681
C19	H46	1.081845
C19	C20	1.388254
C20	H47	1.081770
C21	C23	1.390034
C21	C22	1.389919
C22	H48	1.081892
C22	C24	1.387071
C23	H49	1.082163
C23	C25	1.384979
C24	H50	1.082075
C24	C26	1.386020
C25	H51	1.082133
C25	C26	1.387796
C26	H52	1.081424

Total SCF energy

	Value	Units
Total Energy	-1117.84641699	Eh
Nuclear Repulsion	2304.32058218	Eh
Electronic Energy	-3422.16699917	Eh
One Electron Energy	-6097.38796787	Eh
Two Electron Energy	2675.22096870	Eh
Potential Energy	-2230.69107105	Eh
Kinetic Energy	1112.84465406	Eh
Virial Ratio	2.00449457
Dispersion correction	-0.027660491	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.53501	28.19401	-0.34100
y	-5.10022	4.66888	-0.43135
z	-0.43200	0.60037	0.16838
μ [Debye]			1.46169

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84641699	Eh
Final Single Point Energy	-1117.87407748
Nuclear Repulsion	2304.32058218	Eh
Dispersion correction	-0.027660491	Eh

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