Phenothrin_RS_CONF1193_gas

Title:	Phenothrin_RS_CONF1193_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417166
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_CONF1193_gas
O	-2.091311	1.590325	-1.703239
O	-0.974056	-0.341560	-1.806531
O	3.338712	1.142666	-0.237545
C	-3.082722	-1.556486	0.044698
C	-2.835478	-0.335343	0.890408
C	-3.056035	-0.203892	-0.607223
C	-4.452890	-2.185585	0.158629
C	-1.988722	-2.574774	-0.172928
C	-1.521115	0.014628	1.492409
C	-1.926852	0.287408	-1.435244
C	-0.957734	-0.609213	2.528735
C	0.338122	-0.132108	3.110643
C	-1.562986	-1.801783	3.203228
C	-0.978765	2.271805	-2.287987
C	0.095030	2.494359	-1.259450
C	1.248993	1.723428	-1.264491
C	-0.099857	3.432059	-0.248188
C	2.186456	1.872578	-0.251039
C	0.848812	3.588820	0.748030
C	1.991721	2.801768	0.758824
C	3.296606	-0.219839	-0.181265
C	4.501426	-0.872136	-0.418656
C	2.154801	-0.949500	0.125179
C	4.562541	-2.252593	-0.341474
C	2.234137	-2.333358	0.194753
C	3.429595	-2.994025	-0.034589
H	-3.688909	-0.004658	1.478677
H	-4.012285	0.221950	-0.894112
H	-4.704059	-2.739675	-0.747571
H	-5.235236	-1.442124	0.319512
H	-4.487875	-2.886628	0.995179
H	-2.080256	-3.363370	0.576875
H	-0.990340	-2.156161	-0.099295
H	-2.081282	-3.039373	-1.154818
H	-1.017503	0.892847	1.095404
H	0.220370	0.122553	4.167059
H	0.718549	0.747204	2.591974
H	1.105250	-0.908598	3.057873
H	-2.510994	-2.102600	2.761992
H	-1.736684	-1.595675	4.262437
H	-0.884155	-2.657143	3.162113
H	-1.387497	3.219850	-2.636813
H	-0.594871	1.727215	-3.152372
H	1.403527	0.984268	-2.040098
H	-0.999150	4.035525	-0.237202
H	0.696325	4.320366	1.530346
H	2.734682	2.908799	1.538314
H	5.382301	-0.290672	-0.657559
H	1.203649	-0.466697	0.303481
H	5.504465	-2.751907	-0.527144
H	1.338437	-2.893759	0.429837
H	3.479489	-4.072890	0.020937

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	1.340321
O1	C14	1.429722
O2	C10	1.200531
O3	C18	1.364056
O3	C21	1.364317
C4	C7	1.511987
C4	C8	1.510334
C4	C6	1.501740
C4	C5	1.505837
C5	C6	1.519481
C5	C9	1.487426
C5	H27	1.088006
C6	C10	1.483930
C6	H28	1.085385
C7	H30	1.091184
C7	H29	1.091467
C7	H31	1.092017
C8	H34	1.090196
C8	H33	1.085092
C8	H32	1.092001
C9	C11	1.334372
C9	H35	1.087431
C11	C13	1.497830
C11	C12	1.498496
C12	H37	1.089464
C12	H36	1.093038
C12	H38	1.092798
C13	H40	1.092966
C13	H41	1.092768
C13	H39	1.088071
C14	H43	1.091382
C14	H42	1.089739
C14	C15	1.503481
C15	C17	1.392808
C15	C16	1.387801
C16	H44	1.082499
C16	C18	1.388585
C17	C19	1.384557
C17	H45	1.083060
C18	C20	1.386052
C19	C20	1.387735
C19	H46	1.081864
C20	H47	1.082151
C21	C22	1.390481
C21	C23	1.389256
C22	C24	1.383963
C22	H48	1.082181
C23	C25	1.387875
C23	H49	1.081471
C24	H50	1.082132
C24	C26	1.388332
C25	H51	1.082401
C25	C26	1.384990
C26	H52	1.081445

Total SCF energy

	Value	Units
Total Energy	-1117.84079999	Eh
Nuclear Repulsion	2408.70263678	Eh
Electronic Energy	-3526.54343677	Eh
One Electron Energy	-6306.30382081	Eh
Two Electron Energy	2779.76038404	Eh
Potential Energy	-2230.69414963	Eh
Kinetic Energy	1112.85334963	Eh
Virial Ratio	2.00448168
Dispersion correction	-0.032290937	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.96324	14.22522	-0.73802
y	-14.50197	14.73308	0.23111
z	14.15646	-13.69229	0.46417
μ [Debye]			2.29261

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84079999	Eh
Final Single Point Energy	-1117.87309093
Nuclear Repulsion	2408.70263678	Eh
Dispersion correction	-0.032290937	Eh

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