Phenothrin_RS_CONF340_gas

Title:	Phenothrin_RS_CONF340_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406134
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_CONF340_gas
O	-1.812449	1.266355	0.047650
O	-3.246528	2.057576	1.559655
O	2.843314	-0.082039	-1.597196
C	-3.854304	-0.809240	-0.748793
C	-3.161503	-1.405999	0.430363
C	-3.753904	0.001352	0.526221
C	-5.246086	-1.319426	-1.051958
C	-3.092960	-0.450635	-2.002813
C	-1.702757	-1.673748	0.463343
C	-2.932915	1.206409	0.768558
C	-0.986247	-1.847693	1.575209
C	0.465170	-2.211605	1.519594
C	-1.555726	-1.701179	2.953295
C	-0.975115	2.397737	0.254705
C	0.205135	2.284193	-0.664253
C	0.972810	1.123850	-0.683774
C	0.556429	3.351998	-1.480046
C	2.087258	1.050801	-1.506869
C	1.669725	3.266965	-2.302893
C	2.444107	2.119957	-2.317061
C	3.290025	-0.705453	-0.471839
C	3.575425	-0.027406	0.707431
C	3.503000	-2.074946	-0.562246
C	4.060620	-0.735537	1.796870
C	3.994170	-2.766846	0.532599
C	4.268786	-2.104328	1.720141
H	-3.750276	-2.132320	0.985009
H	-4.672873	0.066430	1.097524
H	-5.830936	-0.566776	-1.583628
H	-5.792387	-1.582698	-0.145370
H	-5.200190	-2.211211	-1.679556
H	-2.061665	-0.159997	-1.832268
H	-3.584300	0.372998	-2.523600
H	-3.089992	-1.307865	-2.678880
H	-1.201393	-1.786541	-0.492771
H	0.824255	-2.324694	0.497969
H	0.653026	-3.154207	2.039930
H	1.089749	-1.461095	2.010836
H	-1.497191	-2.645942	3.500198
H	-2.592981	-1.372404	2.955726
H	-0.978941	-0.974761	3.531081
H	-0.649225	2.432349	1.298447
H	-1.524744	3.322237	0.061072
H	0.694702	0.278751	-0.064193
H	-0.044742	4.252506	-1.477984
H	1.937421	4.100918	-2.937751
H	3.315688	2.041184	-2.953133
H	3.426781	1.041980	0.780125
H	3.282454	-2.586961	-1.489871
H	4.282854	-0.204598	2.713302
H	4.155682	-3.834013	0.456048
H	4.646590	-2.648208	2.575116

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	1.422682
O1	C10	1.333696
O2	C10	1.203608
O3	C18	1.364956
O3	C21	1.361846
C4	C8	1.510235
C4	C6	1.514200
C4	C5	1.492147
C4	C7	1.513029
C5	C9	1.483481
C5	H27	1.087119
C5	C6	1.529956
C6	H28	1.084032
C6	C10	1.478145
C7	H30	1.090715
C7	H31	1.091451
C7	H29	1.091423
C8	H32	1.084954
C8	H33	1.091332
C8	H34	1.091750
C9	C11	1.334125
C9	H35	1.085469
C11	C13	1.498297
C11	C12	1.497376
C12	H38	1.093016
C12	H37	1.092949
C12	H36	1.088783
C13	H39	1.093209
C13	H40	1.088116
C13	H41	1.092795
C14	H42	1.093983
C14	H43	1.092834
C14	C15	1.500122
C15	C17	1.388932
C15	C16	1.391439
C16	H44	1.084166
C16	C18	1.387377
C17	H45	1.082740
C17	C19	1.386988
C18	C20	1.388109
C19	C20	1.384014
C19	H46	1.081750
C20	H47	1.081872
C21	C23	1.388900
C21	C22	1.389920
C22	H48	1.082112
C22	C24	1.386990
C23	C25	1.385157
C23	H49	1.082261
C24	H50	1.082188
C24	C26	1.386654
C25	H51	1.082031
C25	C26	1.387300
C26	H52	1.081445

Total SCF energy

	Value	Units
Total Energy	-1117.84122327	Eh
Nuclear Repulsion	2343.21548142	Eh
Electronic Energy	-3461.05670469	Eh
One Electron Energy	-6174.88800941	Eh
Two Electron Energy	2713.83130472	Eh
Potential Energy	-2230.70117351	Eh
Kinetic Energy	1112.85995023	Eh
Virial Ratio	2.00447610
Dispersion correction	-0.029197357	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.06123	13.49262	0.43139
y	-12.35193	11.87161	-0.48032
z	4.47460	-4.69374	-0.21915
μ [Debye]			1.73297

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84122327	Eh
Final Single Point Energy	-1117.87042063
Nuclear Repulsion	2343.21548142	Eh
Dispersion correction	-0.029197357	Eh

Report data

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