Phenothrin_RS_CONF239_gas

Title:	Phenothrin_RS_CONF239_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417129
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_CONF239_gas
O	-2.351421	1.812455	-1.459565
O	-1.599336	-0.290500	-1.497136
O	3.347723	0.654547	-1.218883
C	-4.266425	-1.112720	-0.184629
C	-3.455418	-0.595540	0.954836
C	-3.618274	0.246312	-0.319019
C	-5.768276	-1.078812	-0.011427
C	-3.805713	-2.297961	-0.998484
C	-2.148066	-1.166367	1.349873
C	-2.425424	0.508434	-1.147252
C	-1.324545	-0.626408	2.250130
C	-0.040395	-1.296692	2.631954
C	-1.581836	0.678789	2.938691
C	-1.174283	2.229479	-2.145002
C	0.039373	2.173995	-1.258801
C	1.148399	1.427906	-1.633439
C	0.048305	2.847989	-0.042855
C	2.256963	1.369135	-0.806248
C	1.158143	2.774798	0.784765
C	2.268600	2.034232	0.411626
C	3.714025	-0.438578	-0.489872
C	5.063796	-0.764997	-0.475213
C	2.791596	-1.225572	0.188646
C	5.490027	-1.880087	0.227566
C	3.236190	-2.334223	0.893337
C	4.581825	-2.666718	0.921497
H	-4.037097	-0.200001	1.782155
H	-4.282357	1.098030	-0.226157
H	-6.272579	-1.021733	-0.977609
H	-6.094286	-0.224295	0.583536
H	-6.115767	-1.982382	0.492754
H	-4.136446	-3.219529	-0.515482
H	-2.730337	-2.348917	-1.131680
H	-4.255038	-2.269703	-1.992386
H	-1.855077	-2.100765	0.885097
H	0.815657	-0.646653	2.433774
H	0.110140	-2.228908	2.087658
H	-0.017496	-1.525722	3.700522
H	-0.766764	1.376754	2.731734
H	-1.619080	0.551661	4.023666
H	-2.506422	1.157199	2.622595
H	-1.383737	3.255792	-2.448665
H	-1.018660	1.636459	-3.048897
H	1.147225	0.870462	-2.561572
H	-0.814245	3.426433	0.263563
H	1.163358	3.304747	1.728320
H	3.137856	1.976622	1.054072
H	5.767956	-0.144625	-1.013910
H	1.735433	-0.987790	0.160019
H	6.542874	-2.129655	0.238117
H	2.515689	-2.944125	1.422690
H	4.919435	-3.531851	1.475597

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	1.342940
O1	C14	1.424565
O2	C10	1.201306
O3	C21	1.364022
O3	C18	1.367721
C4	C7	1.512186
C4	C5	1.491170
C4	C8	1.509772
C4	C6	1.511664
C5	C9	1.480225
C5	H27	1.085937
C5	C6	1.535560
C6	H28	1.083999
C6	C10	1.475659
C7	H30	1.091083
C7	H31	1.091507
C7	H29	1.091369
C8	H33	1.084791
C8	H34	1.091115
C8	H32	1.091771
C9	C11	1.334243
C9	H35	1.083955
C11	C13	1.497950
C11	C12	1.498036
C12	H36	1.093001
C12	H37	1.089929
C12	H38	1.093077
C13	H39	1.092853
C13	H40	1.093032
C13	H41	1.087958
C14	H42	1.090596
C14	H43	1.092208
C14	C15	1.503792
C15	C16	1.388143
C15	C17	1.390278
C16	C18	1.384418
C16	H44	1.082671
C17	C19	1.386381
C17	H45	1.082812
C18	C20	1.387698
C19	H46	1.082206
C19	C20	1.385924
C20	H47	1.082433
C21	C22	1.388757
C21	C23	1.389468
C22	C24	1.385279
C22	H48	1.082080
C23	H49	1.082977
C23	C25	1.386853
C24	C26	1.387501
C24	H50	1.082073
C25	C26	1.386391
C25	H51	1.082274
C26	H52	1.081417

Total SCF energy

	Value	Units
Total Energy	-1117.84266653	Eh
Nuclear Repulsion	2337.55998257	Eh
Electronic Energy	-3455.40264910	Eh
One Electron Energy	-6164.06850542	Eh
Two Electron Energy	2708.66585633	Eh
Potential Energy	-2230.71203229	Eh
Kinetic Energy	1112.86936575	Eh
Virial Ratio	2.00446890
Dispersion correction	-0.028449268	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.57014	17.96149	-0.60865
y	-9.07922	9.44068	0.36146
z	13.16279	-12.55704	0.60575
μ [Debye]			2.36815

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84266653	Eh
Final Single Point Energy	-1117.8711158
Nuclear Repulsion	2337.55998257	Eh
Dispersion correction	-0.028449268	Eh

Report data

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