Phenothrin_RS_CONF247_gas

Title:	Phenothrin_RS_CONF247_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417126
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_CONF247_gas
O	-1.891643	0.460918	-1.739805
O	-3.065424	-1.172636	-0.761693
O	3.116129	0.801935	0.113433
C	-5.123697	0.997917	0.014472
C	-4.051770	1.127043	1.042369
C	-3.688003	1.122295	-0.446072
C	-5.972942	2.220982	-0.249082
C	-5.895572	-0.289601	-0.140018
C	-3.658676	0.008248	1.934243
C	-2.892933	-0.002412	-0.976215
C	-2.440498	-0.158071	2.449839
C	-2.122816	-1.320614	3.339166
C	-1.288527	0.754209	2.162556
C	-0.945194	-0.490856	-2.222569
C	0.108365	-0.783144	-1.190446
C	1.158535	0.112765	-1.014553
C	0.045861	-1.921706	-0.396182
C	2.128812	-0.127425	-0.056585
C	1.024434	-2.156902	0.560240
C	2.069213	-1.264799	0.739140
C	4.415625	0.456032	-0.105788
C	5.378005	1.283229	0.461869
C	4.796847	-0.631906	-0.881647
C	6.720356	1.020788	0.248931
C	6.147133	-0.884462	-1.079478
C	7.114739	-0.065517	-0.520206
H	-3.955175	2.114456	1.487252
H	-3.408487	2.085230	-0.857938
H	-6.364468	2.212154	-1.267696
H	-5.411203	3.146858	-0.118697
H	-6.823492	2.253074	0.434121
H	-6.293184	-0.372798	-1.152884
H	-6.745682	-0.287776	0.545282
H	-5.303974	-1.178410	0.053022
H	-4.426585	-0.718225	2.178978
H	-1.760250	-0.987934	4.314961
H	-1.327447	-1.928629	2.900545
H	-2.987747	-1.962554	3.500197
H	-1.555892	1.598525	1.530426
H	-0.485461	0.207546	1.661408
H	-0.864221	1.149094	3.089016
H	-0.498177	-0.020843	-3.098716
H	-1.442255	-1.406902	-2.544791
H	1.227370	1.007093	-1.622549
H	-0.775350	-2.614966	-0.515173
H	0.970152	-3.044101	1.177468
H	2.830148	-1.447217	1.487382
H	5.065532	2.127831	1.061874
H	4.056459	-1.277125	-1.335497
H	7.463916	1.669961	0.692368
H	6.439447	-1.732179	-1.685295
H	8.164340	-0.269299	-0.682276

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	1.426429
O1	C10	1.341762
O2	C10	1.202163
O3	C18	1.366532
O3	C21	1.362496
C4	C5	1.490729
C4	C6	1.512874
C4	C7	1.512139
C4	C8	1.509093
C5	C9	1.483801
C5	H27	1.087307
C5	C6	1.532255
C6	H28	1.083977
C6	C10	1.475857
C7	H30	1.090778
C7	H29	1.091304
C7	H31	1.091436
C8	H33	1.091937
C8	H32	1.091290
C8	H34	1.085004
C9	H35	1.085054
C9	C11	1.333214
C11	C12	1.497775
C11	C13	1.497272
C12	H36	1.092843
C12	H37	1.093015
C12	H38	1.089093
C13	H39	1.088091
C13	H41	1.092839
C13	H40	1.093117
C14	C15	1.503561
C14	H42	1.090124
C14	H43	1.090888
C15	C17	1.389635
C15	C16	1.391563
C16	C18	1.384497
C16	H44	1.083614
C17	H45	1.081275
C17	C19	1.388404
C18	C20	1.389370
C19	C20	1.385430
C19	H46	1.082146
C20	H47	1.082665
C21	C22	1.390203
C21	C23	1.389567
C22	C24	1.384241
C22	H48	1.082127
C23	C25	1.387874
C23	H49	1.081879
C24	H50	1.082101
C24	C26	1.388225
C25	H51	1.082167
C25	C26	1.385539
C26	H52	1.081414

Total SCF energy

	Value	Units
Total Energy	-1117.84414090	Eh
Nuclear Repulsion	2266.94247687	Eh
Electronic Energy	-3384.78661777	Eh
One Electron Energy	-6022.78115696	Eh
Two Electron Energy	2637.99453919	Eh
Potential Energy	-2230.70009777	Eh
Kinetic Energy	1112.85595687	Eh
Virial Ratio	2.00448233
Dispersion correction	-0.027334150	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.52196	21.76516	0.24319
y	1.01331	-0.89073	0.12258
z	9.30060	-9.37259	-0.07199
μ [Debye]			0.71601

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.8441409	Eh
Final Single Point Energy	-1117.87147505
Nuclear Repulsion	2266.94247687	Eh
Dispersion correction	-0.027334150	Eh

Report data

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