Phenothrin_RS_CONF119_gas

Title:	Phenothrin_RS_CONF119_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417167
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_CONF119_gas
O	-1.713166	1.762261	1.261037
O	-2.675795	1.586377	-0.747552
O	2.448151	-0.335492	-0.770063
C	-4.296750	-0.796711	0.385005
C	-2.921927	-1.382852	0.316120
C	-3.154161	-0.017658	0.983644
C	-5.230554	-1.416008	1.401491
C	-5.025104	-0.339792	-0.856310
C	-2.145658	-1.498047	-0.933387
C	-2.534833	1.175169	0.370883
C	-1.005822	-2.178537	-1.082876
C	-0.308513	-2.223356	-2.409192
C	-0.302144	-2.921637	0.011709
C	-0.947470	2.857550	0.791526
C	0.171270	2.451054	-0.131199
C	0.803044	1.221401	0.000106
C	0.609471	3.342125	-1.104125
C	1.857783	0.898756	-0.841049
C	1.670237	3.013401	-1.931517
C	2.305791	1.788084	-1.803223
C	3.219516	-0.659431	0.303302
C	3.682325	0.268382	1.228250
C	3.561300	-2.002139	0.428066
C	4.481888	-0.161536	2.278776
C	4.360960	-2.412726	1.480164
C	4.824331	-1.496835	2.415072
H	-2.728244	-2.164762	1.042288
H	-3.086386	-0.028022	2.065663
H	-5.990683	-0.700786	1.720749
H	-4.700398	-1.755276	2.292838
H	-5.743247	-2.279756	0.974408
H	-5.534357	-1.191777	-1.310353
H	-4.386059	0.113545	-1.606202
H	-5.785356	0.397597	-0.594085
H	-2.532185	-0.976519	-1.800703
H	-0.224915	-3.250728	-2.774770
H	0.708962	-1.834669	-2.324880
H	-0.829520	-1.638533	-3.166095
H	-0.839300	-2.929792	0.957582
H	0.678069	-2.477422	0.199919
H	-0.121344	-3.960148	-0.276953
H	-0.538339	3.314829	1.694472
H	-1.583333	3.599577	0.302139
H	0.471752	0.501727	0.739003
H	0.105992	4.293164	-1.227233
H	1.999528	3.711145	-2.689975
H	3.129011	1.513556	-2.449421
H	3.431864	1.316649	1.136172
H	3.201691	-2.712441	-0.305527
H	4.840919	0.565167	2.995899
H	4.622334	-3.459011	1.569314
H	5.447085	-1.821173	3.237636

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	1.416471
O1	C10	1.346175
O2	C10	1.199941
O3	C21	1.360901
O3	C18	1.370015
C4	C8	1.510012
C4	C6	1.506918
C4	C5	1.496143
C4	C7	1.512866
C5	H27	1.084535
C5	C9	1.475510
C5	C6	1.537295
C6	H28	1.084189
C6	C10	1.477119
C7	H30	1.091177
C7	H31	1.091474
C7	H29	1.091451
C8	H33	1.084542
C8	H34	1.091095
C8	H32	1.091500
C9	C11	1.335904
C9	H35	1.083343
C11	C13	1.498491
C11	C12	1.499121
C12	H36	1.093677
C12	H38	1.089205
C12	H37	1.092447
C13	H39	1.087786
C13	H40	1.092505
C13	H41	1.092941
C14	H42	1.091698
C14	H43	1.092898
C14	C15	1.506068
C15	C16	1.388678
C15	C17	1.390184
C16	C18	1.387125
C16	H44	1.083353
C17	H45	1.083108
C17	C19	1.384869
C18	C20	1.384700
C19	H46	1.081914
C19	C20	1.386286
C20	H47	1.081956
C21	C22	1.389445
C21	C23	1.391132
C22	H48	1.081699
C22	C24	1.388429
C23	C25	1.383816
C23	H49	1.082592
C24	C26	1.385232
C24	H50	1.082250
C25	H51	1.082117
C25	C26	1.388388
C26	H52	1.081494

Total SCF energy

	Value	Units
Total Energy	-1117.84381926	Eh
Nuclear Repulsion	2337.44366428	Eh
Electronic Energy	-3455.28748354	Eh
One Electron Energy	-6163.77224062	Eh
Two Electron Energy	2708.48475708	Eh
Potential Energy	-2230.69124175	Eh
Kinetic Energy	1112.84742250	Eh
Virial Ratio	2.00448974
Dispersion correction	-0.027892907	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.81588	14.99850	0.18262
y	-13.25397	13.31135	0.05738
z	-0.45857	1.11348	0.65491
μ [Debye]			1.73431

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84381926	Eh
Final Single Point Energy	-1117.87171216
Nuclear Repulsion	2337.44366428	Eh
Dispersion correction	-0.027892907	Eh

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