Phenothrin_RS_CONF215_gas

Title:	Phenothrin_RS_CONF215_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417138
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_CONF215_gas
O	-1.508655	-1.633409	-0.518334
O	-2.726946	-1.216886	1.310058
O	3.170833	1.011014	-0.389074
C	-4.964912	-0.277635	-0.606858
C	-4.057447	0.899034	-0.498651
C	-3.483728	-0.478811	-0.844147
C	-5.820596	-0.370657	-1.849750
C	-5.649182	-0.838285	0.615802
C	-3.757466	1.560459	0.794953
C	-2.579223	-1.135609	0.119979
C	-2.613627	2.181173	1.083153
C	-2.393245	2.824185	2.417214
C	-1.456449	2.262125	0.136080
C	-0.470108	-2.189052	0.285405
C	0.444523	-1.117631	0.812352
C	1.406792	-0.571272	-0.028565
C	0.322573	-0.638864	2.113194
C	2.245568	0.432886	0.432584
C	1.160597	0.370152	2.563030
C	2.129230	0.908340	1.729314
C	4.158200	0.253374	-0.942176
C	4.779931	0.780263	-2.068028
C	4.578085	-0.961591	-0.414134
C	5.824292	0.091674	-2.660686
C	5.622228	-1.642198	-1.024674
C	6.250646	-1.124948	-2.145982
H	-4.065382	1.567852	-1.356137
H	-3.186835	-0.610863	-1.878155
H	-5.316030	0.036491	-2.727309
H	-6.749989	0.186174	-1.716678
H	-6.081952	-1.407402	-2.068906
H	-5.058186	-0.753662	1.522007
H	-5.878594	-1.895166	0.470596
H	-6.595443	-0.316722	0.774125
H	-4.536174	1.534469	1.550101
H	-2.180077	3.891170	2.314633
H	-1.529833	2.378452	2.917622
H	-3.256017	2.713282	3.072710
H	-1.170518	3.302457	-0.041219
H	-1.660750	1.802478	-0.829245
H	-0.578841	1.766143	0.559569
H	0.073278	-2.857022	-0.383192
H	-0.883257	-2.785986	1.099966
H	1.506371	-0.928274	-1.047426
H	-0.438016	-1.045448	2.765254
H	1.063701	0.740610	3.575092
H	2.789922	1.693130	2.073375
H	4.442260	1.727906	-2.466682
H	4.107607	-1.375818	0.467814
H	6.305403	0.508779	-3.535590
H	5.948062	-2.586267	-0.607912
H	7.065046	-1.661851	-2.612727

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	1.342149
O1	C14	1.425944
O2	C10	1.201963
O3	C18	1.365822
O3	C21	1.361923
C4	C6	1.513501
C4	C7	1.511830
C4	C8	1.509123
C4	C5	1.489883
C5	C9	1.483537
C5	H27	1.087503
C5	C6	1.531985
C6	H28	1.083861
C6	C10	1.476161
C7	H30	1.091577
C7	H29	1.091085
C7	H31	1.091410
C8	H32	1.085193
C8	H34	1.092018
C8	H33	1.091198
C9	C11	1.332934
C9	H35	1.085039
C11	C12	1.497248
C11	C13	1.497518
C12	H36	1.092895
C12	H37	1.092962
C12	H38	1.089197
C13	H40	1.088516
C13	H39	1.093381
C13	H41	1.093406
C14	H43	1.091115
C14	H42	1.090172
C14	C15	1.504050
C15	C16	1.389824
C15	C17	1.391503
C16	C18	1.387277
C16	H44	1.084179
C17	H45	1.081198
C17	C19	1.386633
C18	C20	1.386037
C19	C20	1.386715
C19	H46	1.082080
C20	H47	1.082029
C21	C22	1.389858
C21	C23	1.389702
C22	C24	1.384228
C22	H48	1.082116
C23	C25	1.387883
C23	H49	1.082019
C24	H50	1.082082
C24	C26	1.388116
C25	H51	1.082185
C25	C26	1.385564
C26	H52	1.081371

Total SCF energy

	Value	Units
Total Energy	-1117.84407752	Eh
Nuclear Repulsion	2279.90417628	Eh
Electronic Energy	-3397.74825380	Eh
One Electron Energy	-6048.70835138	Eh
Two Electron Energy	2650.96009758	Eh
Potential Energy	-2230.70529065	Eh
Kinetic Energy	1112.86121314	Eh
Virial Ratio	2.00447753
Dispersion correction	-0.027444163	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.67946	22.84627	0.16681
y	5.88714	-6.05139	-0.16425
z	1.18228	-1.51590	-0.33361
μ [Debye]			1.03593

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84407752	Eh
Final Single Point Energy	-1117.87152168
Nuclear Repulsion	2279.90417628	Eh
Dispersion correction	-0.027444163	Eh

Report data

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