Phenothrin_RS_CONF45_gas

Title:	Phenothrin_RS_CONF45_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406125
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_CONF45_gas
O	-1.844813	1.834373	-1.124817
O	-1.316295	-0.319111	-1.437605
O	3.570370	1.163922	-0.825204
C	-3.764113	-0.794371	0.470229
C	-2.543948	-0.828260	1.335705
C	-2.748817	0.330304	0.375021
C	-5.074501	-0.429550	1.126498
C	-3.911545	-1.800450	-0.642713
C	-1.472574	-1.845368	1.174171
C	-1.894492	0.533365	-0.814459
C	-1.514152	-3.053105	1.739253
C	-0.390270	-4.029596	1.567083
C	-2.659394	-3.538980	2.575409
C	-1.016873	2.241723	-2.217448
C	0.346193	2.646240	-1.732314
C	1.327724	1.685869	-1.512066
C	0.627443	3.984268	-1.478797
C	2.568869	2.068668	-1.022301
C	1.876531	4.359216	-1.010384
C	2.849880	3.403295	-0.769045
C	3.338258	0.028676	-0.106494
C	2.387801	-0.049610	0.904808
C	4.145241	-1.063863	-0.396197
C	2.252818	-1.230470	1.619849
C	4.004539	-2.233063	0.332686
C	3.057271	-2.325283	1.342049
H	-2.716030	-0.530182	2.367354
H	-3.056426	1.260889	0.837303
H	-4.942032	0.291841	1.934029
H	-5.548849	-1.316945	1.551112
H	-5.769768	0.003167	0.405106
H	-4.551792	-1.406822	-1.434367
H	-4.386283	-2.703476	-0.253627
H	-2.964268	-2.091773	-1.085909
H	-0.607842	-1.588523	0.575065
H	-0.746540	-4.962059	1.122638
H	0.052582	-4.296014	2.530882
H	0.399925	-3.634275	0.930810
H	-3.070354	-4.464969	2.165574
H	-3.473366	-2.819627	2.644752
H	-2.329865	-3.772072	3.591439
H	-1.528923	3.095341	-2.661606
H	-0.953192	1.453265	-2.967936
H	1.121592	0.643218	-1.720350
H	-0.132136	4.736420	-1.652307
H	2.092833	5.401996	-0.819868
H	3.825664	3.682330	-0.393865
H	1.757088	0.797275	1.141210
H	4.880112	-0.986992	-1.186676
H	1.505909	-1.290142	2.400831
H	4.638635	-3.079366	0.103792
H	2.946887	-3.240632	1.907377

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	1.338436
O1	C14	1.430126
O2	C10	1.203885
O3	C21	1.363526
O3	C18	1.363971
C4	C6	1.518152
C4	C7	1.510265
C4	C5	1.496329
C4	C8	1.507505
C5	C9	1.486083
C5	C6	1.518932
C5	H27	1.087549
C6	H28	1.083659
C6	C10	1.478502
C7	H29	1.090898
C7	H31	1.091351
C7	H30	1.092141
C8	H34	1.085645
C8	H32	1.091593
C8	H33	1.091888
C9	H35	1.082894
C9	C11	1.334045
C11	C13	1.498936
C11	C12	1.498762
C12	H37	1.093620
C12	H38	1.088821
C12	H36	1.092679
C13	H41	1.093270
C13	H40	1.088498
C13	H39	1.092844
C14	H43	1.090391
C14	H42	1.090016
C14	C15	1.502311
C15	C17	1.390572
C15	C16	1.390764
C16	H44	1.083048
C16	C18	1.388109
C17	C19	1.385719
C17	H45	1.082958
C18	C20	1.387204
C19	C20	1.385438
C19	H46	1.081884
C20	H47	1.082024
C21	C23	1.388809
C21	C22	1.390046
C22	C24	1.387060
C22	H48	1.082081
C23	H49	1.082036
C23	C25	1.384953
C24	C26	1.386699
C24	H50	1.082297
C25	C26	1.387312
C25	H51	1.081988
C26	H52	1.081501

Total SCF energy

	Value	Units
Total Energy	-1117.84438944	Eh
Nuclear Repulsion	2315.85980572	Eh
Electronic Energy	-3433.70419516	Eh
One Electron Energy	-6120.63132370	Eh
Two Electron Energy	2686.92712854	Eh
Potential Energy	-2230.69612223	Eh
Kinetic Energy	1112.85173279	Eh
Virial Ratio	2.00448636
Dispersion correction	-0.027615350	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.39564	21.72472	-0.67092
y	-19.39203	19.63707	0.24504
z	11.77647	-11.33398	0.44249
μ [Debye]			2.13567

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84438944	Eh
Final Single Point Energy	-1117.87200479
Nuclear Repulsion	2315.85980572	Eh
Dispersion correction	-0.027615350	Eh

Report data

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