Phenothrin_RS_CONF82_gas

Title:	Phenothrin_RS_CONF82_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417066
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_CONF82_gas
O	-1.685638	2.175410	0.165021
O	-2.006481	0.772801	-1.541113
O	3.322858	1.198999	0.126407
C	-3.567034	-0.965586	0.529811
C	-2.146885	-1.415067	0.690487
C	-2.480642	0.074021	0.712363
C	-4.485450	-1.152954	1.714565
C	-4.266066	-1.151994	-0.793468
C	-1.380752	-2.052581	-0.400296
C	-2.047690	0.994663	-0.359926
C	-0.872370	-3.287835	-0.364967
C	-0.095495	-3.830993	-1.526895
C	-1.021706	-4.243570	0.780546
C	-1.111326	3.119315	-0.731916
C	0.253417	2.694695	-1.200691
C	1.151978	2.145476	-0.295254
C	0.628111	2.861531	-2.526402
C	2.406146	1.738150	-0.726710
C	1.897232	2.488073	-2.939710
C	2.789136	1.914445	-2.048585
C	2.929478	0.293669	1.068963
C	1.942979	-0.656874	0.832811
C	3.599914	0.322222	2.284197
C	1.631800	-1.571346	1.826487
C	3.284400	-0.605646	3.264266
C	2.296203	-1.553693	3.043839
H	-1.902807	-1.780322	1.682899
H	-2.436204	0.524969	1.696785
H	-5.300973	-0.427732	1.695372
H	-3.960739	-1.035930	2.663785
H	-4.927469	-2.150800	1.702070
H	-5.076632	-0.429602	-0.904113
H	-4.705429	-2.150294	-0.829132
H	-3.610394	-1.047524	-1.651623
H	-1.230789	-1.473297	-1.302953
H	0.924412	-4.089183	-1.229421
H	-0.033938	-3.117680	-2.347666
H	-0.549566	-4.747816	-1.911322
H	-1.548067	-3.825779	1.636057
H	-0.046833	-4.599164	1.124473
H	-1.575499	-5.130718	0.463187
H	-1.049838	4.042343	-0.153727
H	-1.769142	3.300170	-1.584965
H	0.869661	2.015793	0.742426
H	-0.077368	3.267603	-3.239879
H	2.187253	2.618181	-3.973760
H	3.772748	1.597635	-2.368554
H	1.413927	-0.694060	-0.110997
H	4.366183	1.067521	2.451876
H	0.859888	-2.303483	1.631340
H	3.811760	-0.579339	4.208717
H	2.047448	-2.273312	3.811967

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	1.423126
O1	C10	1.341944
O2	C10	1.202549
O3	C18	1.363398
O3	C21	1.364838
C4	C6	1.514713
C4	C5	1.498223
C4	C7	1.510707
C4	C8	1.508132
C5	H27	1.085296
C5	C9	1.477563
C5	C6	1.526190
C6	H28	1.083705
C6	C10	1.478118
C7	H31	1.091436
C7	H29	1.091510
C7	H30	1.090887
C8	H34	1.085011
C8	H33	1.091290
C8	H32	1.091380
C9	H35	1.082981
C9	C11	1.336246
C11	C12	1.499544
C11	C13	1.499310
C12	H36	1.093327
C12	H37	1.089160
C12	H38	1.092945
C13	H41	1.092902
C13	H39	1.087890
C13	H40	1.093211
C14	H43	1.092302
C14	H42	1.090901
C14	C15	1.504186
C15	C16	1.388837
C15	C17	1.387710
C16	C18	1.387446
C16	H44	1.083190
C17	H45	1.082425
C17	C19	1.385988
C18	C20	1.387485
C19	H46	1.081804
C19	C20	1.385152
C20	H47	1.081777
C21	C23	1.388198
C21	C22	1.390137
C22	H48	1.082614
C22	C24	1.385815
C23	H49	1.082014
C23	C25	1.386010
C24	H50	1.081645
C24	C26	1.386971
C25	C26	1.387052
C25	H51	1.082030
C26	H52	1.081550

Total SCF energy

	Value	Units
Total Energy	-1117.84537832	Eh
Nuclear Repulsion	2356.28470390	Eh
Electronic Energy	-3474.13008221	Eh
One Electron Energy	-6201.36796671	Eh
Two Electron Energy	2727.23788449	Eh
Potential Energy	-2230.70497122	Eh
Kinetic Energy	1112.85959290	Eh
Virial Ratio	2.00448016
Dispersion correction	-0.028094817	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.67778	17.21481	-0.46296
y	-21.67519	21.46278	-0.21241
z	2.38979	-1.89445	0.49534
μ [Debye]			1.80596

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84537832	Eh
Final Single Point Energy	-1117.87347314
Nuclear Repulsion	2356.2847039	Eh
Dispersion correction	-0.028094817	Eh

Report data

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