Phenothrin_RS_CONF272_gas

Title:	Phenothrin_RS_CONF272_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462065
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RS_CONF272_gas
O	-2.090627	1.390485	-1.635091
O	-1.099179	-0.574504	-1.237921
O	3.157123	0.960855	0.450587
C	-3.851432	-1.567195	-0.247443
C	-3.286201	-0.838916	0.923318
C	-3.324780	-0.163417	-0.451006
C	-5.356871	-1.691470	-0.315487
C	-3.141544	-2.767139	-0.825100
C	-2.021944	-1.231912	1.594392
C	-2.056310	0.146713	-1.136577
C	-1.268680	-0.410708	2.328118
C	-0.070363	-0.902219	3.081545
C	-1.545103	1.054402	2.464881
C	-0.881592	1.900545	-2.199701
C	0.105525	2.254672	-1.123302
C	1.206109	1.441633	-0.893444
C	-0.114176	3.366629	-0.318128
C	2.058914	1.710980	0.168747
C	0.761537	3.651148	0.717240
C	1.839895	2.820038	0.975993
C	3.201756	-0.386585	0.234938
C	4.465366	-0.921784	0.016937
C	2.087810	-1.216393	0.283347
C	4.614854	-2.288680	-0.147426
C	2.254445	-2.582118	0.107227
C	3.510597	-3.127699	-0.106618
H	-4.027389	-0.419915	1.599431
H	-4.077979	0.608209	-0.561637
H	-5.693779	-2.576770	0.225994
H	-5.695272	-1.784266	-1.348552
H	-5.859899	-0.827901	0.121288
H	-3.463147	-3.667497	-0.297734
H	-2.059898	-2.704639	-0.765066
H	-3.404554	-2.893151	-1.876582
H	-1.731284	-2.275234	1.523783
H	-0.221555	-0.790914	4.158548
H	0.822355	-0.323976	2.832905
H	0.144749	-1.950877	2.880035
H	-1.630291	1.340892	3.516219
H	-2.452199	1.370115	1.953555
H	-0.716984	1.634154	2.049328
H	-1.190282	2.788199	-2.751620
H	-0.454337	1.190158	-2.909990
H	1.372733	0.582977	-1.529419
H	-0.970108	4.005397	-0.497062
H	0.596779	4.518486	1.342794
H	2.517746	3.026462	1.793880
H	5.322966	-0.262625	-0.015989
H	1.092467	-0.823382	0.440749
H	5.602502	-2.697859	-0.314802
H	1.380415	-3.219420	0.136519
H	3.628630	-4.194189	-0.242061

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	1.340396
O1	C14	1.428535
O2	C10	1.202715
O3	C21	1.365317
O3	C18	1.359479
C4	C5	1.490154
C4	C8	1.509137
C4	C7	1.512092
C4	C6	1.513074
C5	H27	1.087221
C5	C9	1.484295
C5	C6	1.531846
C6	H28	1.083953
C6	C10	1.474857
C7	H30	1.091031
C7	H29	1.091084
C7	H31	1.090670
C8	H32	1.091874
C8	H33	1.085112
C8	H34	1.091177
C9	H35	1.085352
C9	C11	1.334218
C11	C13	1.497218
C11	C12	1.498399
C12	H38	1.089295
C12	H36	1.093244
C12	H37	1.092306
C13	H41	1.092967
C13	H40	1.088096
C13	H39	1.092998
C14	H43	1.091653
C14	H42	1.089878
C14	C15	1.502811
C15	C17	1.390332
C15	C16	1.387499
C16	H44	1.081443
C16	C18	1.388551
C17	C19	1.385573
C17	H45	1.082895
C18	C20	1.389109
C19	H46	1.082007
C19	C20	1.385840
C20	H47	1.082142
C21	C23	1.389892
C21	C22	1.389486
C22	C24	1.384834
C22	H48	1.082152
C23	H49	1.081638
C23	C25	1.387080
C24	H50	1.082077
C24	C26	1.387444
C25	H51	1.082100
C25	C26	1.386112
C26	H52	1.081516

Total SCF energy

	Value	Units
Total Energy	-1117.84351096	Eh
Nuclear Repulsion	2393.42459232	Eh
Electronic Energy	-3511.26810328	Eh
One Electron Energy	-6275.90128073	Eh
Two Electron Energy	2764.63317745	Eh
Potential Energy	-2230.71039485	Eh
Kinetic Energy	1112.86688389	Eh
Virial Ratio	2.00447190
Dispersion correction	-0.030756207	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.65497	16.95251	-0.70246
y	-9.47128	9.74413	0.27285
z	8.31806	-8.23349	0.08457
μ [Debye]			1.92749

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84351096	Eh
Final Single Point Energy	-1117.87426717
Nuclear Repulsion	2393.42459232	Eh
Dispersion correction	-0.030756207	Eh

Report data

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