Phenothrin_RS_CONF7_gas

Title:	Phenothrin_RS_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410254
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_CONF7_gas
O	-1.474960	2.135207	0.841341
O	-2.168978	1.144895	-1.034498
O	3.399124	1.083870	-0.269394
C	-3.493333	-0.944817	0.862114
C	-2.096831	-1.462449	0.695940
C	-2.328642	-0.001397	1.075016
C	-4.230589	-1.348371	2.117708
C	-4.399421	-0.826464	-0.338218
C	-1.543935	-1.871776	-0.611225
C	-2.004650	1.110830	0.156354
C	-1.096887	-3.094078	-0.914485
C	-0.541370	-3.388587	-2.275960
C	-1.106383	-4.267845	0.018374
C	-1.001205	3.236562	0.075181
C	0.246900	2.902530	-0.694869
C	1.244223	2.141902	-0.098382
C	0.420603	3.371201	-1.989724
C	2.392881	1.826773	-0.810913
C	1.589684	3.086821	-2.678171
C	2.576417	2.304817	-2.100872
C	3.104219	0.020221	0.534156
C	3.947170	-0.210054	1.612550
C	2.040125	-0.837366	0.278243
C	3.724851	-1.303159	2.436138
C	1.822884	-1.917583	1.118447
C	2.658643	-2.157742	2.199071
H	-1.730056	-2.038983	1.539064
H	-2.107512	0.228744	2.110641
H	-3.561224	-1.451020	2.973064
H	-4.733507	-2.306530	1.974376
H	-4.990883	-0.609822	2.378597
H	-5.166552	-0.069383	-0.166345
H	-4.906394	-1.779722	-0.497986
H	-3.880625	-0.569248	-1.255753
H	-1.509701	-1.119650	-1.389872
H	-0.580623	-2.519115	-2.930590
H	-1.091079	-4.199764	-2.760009
H	0.500599	-3.713444	-2.211873
H	-0.106389	-4.698578	0.117122
H	-1.742880	-5.062538	-0.379244
H	-1.471451	-4.033114	1.016167
H	-0.799070	4.014906	0.812520
H	-1.777108	3.606278	-0.599076
H	1.119927	1.779119	0.914520
H	-0.363324	3.945628	-2.466568
H	1.723810	3.453852	-3.687069
H	3.480347	2.057214	-2.641329
H	4.772044	0.465562	1.797283
H	1.377026	-0.672000	-0.561514
H	4.386472	-1.478781	3.274218
H	0.986747	-2.572539	0.913615
H	2.481425	-3.004307	2.848609

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	1.341315
O1	C14	1.422824
O2	C10	1.202619
O3	C21	1.365288
O3	C18	1.362965
C4	C6	1.513894
C4	C8	1.508575
C4	C5	1.498591
C4	C7	1.510933
C5	H27	1.085253
C5	C9	1.477133
C5	C6	1.527124
C6	C10	1.478499
C6	H28	1.083689
C7	H29	1.090972
C7	H30	1.091576
C7	H31	1.091588
C8	H34	1.084979
C8	H32	1.091422
C8	H33	1.091443
C9	H35	1.083124
C9	C11	1.336354
C11	C13	1.499348
C11	C12	1.499650
C12	H36	1.089065
C12	H38	1.093315
C12	H37	1.092928
C13	H41	1.088101
C13	H40	1.093053
C13	H39	1.093284
C14	H43	1.092400
C14	H42	1.091030
C14	C15	1.504101
C15	C16	1.388886
C15	C17	1.387975
C16	C18	1.387956
C16	H44	1.083066
C17	H45	1.082538
C17	C19	1.386211
C18	C20	1.387878
C19	H46	1.081932
C19	C20	1.385080
C20	H47	1.081892
C21	C23	1.390411
C21	C22	1.387994
C22	C24	1.386579
C22	H48	1.082128
C23	C25	1.385643
C23	H49	1.082699
C24	H50	1.082111
C24	C26	1.386835
C25	C26	1.387054
C25	H51	1.081688
C26	H52	1.081655

Total SCF energy

	Value	Units
Total Energy	-1117.84532186	Eh
Nuclear Repulsion	2354.07903621	Eh
Electronic Energy	-3471.92435806	Eh
One Electron Energy	-6196.95084161	Eh
Two Electron Energy	2725.02648355	Eh
Potential Energy	-2230.69540523	Eh
Kinetic Energy	1112.85008338	Eh
Virial Ratio	2.00448869
Dispersion correction	-0.027988262	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.43175	18.04536	-0.38639
y	-21.15861	20.85865	-0.29996
z	0.92526	-0.38782	0.53745
μ [Debye]			1.84717

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84532186	Eh
Final Single Point Energy	-1117.87331012
Nuclear Repulsion	2354.07903621	Eh
Dispersion correction	-0.027988262	Eh

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