Phenothrin_RR_CONF412_gas

Title:	Phenothrin_RR_CONF412_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410762
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_RR_CONF412_gas
O	-0.245076	-0.640520	1.601603
O	-0.605616	-2.653503	0.691161
O	4.092508	1.656376	-0.643840
C	-2.603478	-0.990350	-1.072959
C	-3.342334	-1.796369	-0.046391
C	-2.203450	-0.900992	0.388815
C	-3.255250	0.239388	-1.658911
C	-1.732050	-1.719294	-2.066198
C	-4.721696	-1.485282	0.371835
C	-0.954714	-1.518039	0.886187
C	-5.734937	-2.347186	0.485622
C	-7.091204	-1.883344	0.926602
C	-5.644026	-3.814617	0.195765
C	1.035118	-1.061174	2.076206
C	2.081026	-0.935975	1.004643
C	2.579542	0.323092	0.685627
C	2.539699	-2.053917	0.319941
C	3.529266	0.459288	-0.317083
C	3.498640	-1.908883	-0.671558
C	3.992586	-0.658124	-0.999534
C	3.370160	2.809346	-0.541086
C	2.085412	2.922564	-1.058858
C	3.988177	3.899821	0.052388
C	1.422300	4.136220	-0.969452
C	3.317399	5.111057	0.125643
C	2.031320	5.233732	-0.378034
H	-3.077016	-2.847628	-0.047035
H	-2.470553	0.028301	0.880148
H	-2.500608	0.907214	-2.077792
H	-3.827409	0.810101	-0.928719
H	-3.937593	-0.039115	-2.463981
H	-2.321730	-1.978559	-2.947611
H	-1.309623	-2.637714	-1.666647
H	-0.904486	-1.087995	-2.396904
H	-4.923841	-0.445836	0.613544
H	-7.846966	-2.096465	0.166124
H	-7.113395	-0.813075	1.129247
H	-7.408845	-2.402535	1.834481
H	-4.654953	-4.138566	-0.118497
H	-6.346178	-4.092686	-0.594127
H	-5.920720	-4.400112	1.075809
H	0.989785	-2.080852	2.461612
H	1.255130	-0.392662	2.908473
H	2.227268	1.193808	1.226108
H	2.139540	-3.030499	0.555106
H	3.858593	-2.779097	-1.204079
H	4.738383	-0.538204	-1.774246
H	1.607914	2.072532	-1.529129
H	4.990566	3.794019	0.445857
H	0.422563	4.223949	-1.373980
H	3.803110	5.960961	0.586557
H	1.508688	6.178560	-0.315607

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	1.428669
O1	C10	1.336206
O2	C10	1.203820
O3	C21	1.364436
O3	C18	1.362729
C4	C8	1.509063
C4	C7	1.510100
C4	C6	1.518154
C4	C5	1.499806
C5	H27	1.084223
C5	C9	1.474560
C5	C6	1.512667
C6	H28	1.084591
C6	C10	1.479009
C7	H30	1.089155
C7	H31	1.091464
C7	H29	1.091301
C8	H34	1.092139
C8	H32	1.091710
C8	H33	1.087005
C9	H35	1.086156
C9	C11	1.335097
C11	C13	1.498545
C11	C12	1.499691
C12	H36	1.093126
C12	H38	1.093023
C12	H37	1.089511
C13	H41	1.092630
C13	H40	1.092826
C13	H39	1.087184
C14	H43	1.089946
C14	H42	1.091025
C14	C15	1.502613
C15	C16	1.391237
C15	C17	1.388882
C16	H44	1.083680
C16	C18	1.387787
C17	H45	1.081269
C17	C19	1.386965
C18	C20	1.388890
C19	H46	1.081858
C19	C20	1.384178
C20	H47	1.082022
C21	C22	1.389778
C21	C23	1.386828
C22	C24	1.385883
C22	H48	1.082457
C23	H49	1.082033
C23	C25	1.386507
C24	C26	1.387521
C24	H50	1.082041
C25	C26	1.386629
C25	H51	1.081986
C26	H52	1.081546

Total SCF energy

	Value	Units
Total Energy	-1117.84846037	Eh
Nuclear Repulsion	2210.75557663	Eh
Electronic Energy	-3328.60403700	Eh
One Electron Energy	-5910.19134027	Eh
Two Electron Energy	2581.58730327	Eh
Potential Energy	-2230.70905529	Eh
Kinetic Energy	1112.86059492	Eh
Virial Ratio	2.00448202
Dispersion correction	-0.023361948	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.18195	33.63588	-0.54607
y	-9.15090	9.64804	0.49714
z	-4.74308	4.77469	0.03161
μ [Debye]			1.87877

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84846037	Eh
Final Single Point Energy	-1117.87182232
Nuclear Repulsion	2210.75557663	Eh
Dispersion correction	-0.023361948	Eh

Report data

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