Phenothrin_RR_CONF639_gas

Title:	Phenothrin_RR_CONF639_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410716
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_CONF639_gas
O	0.104433	-2.134570	-0.991340
O	-0.510272	-2.871281	1.032695
O	3.563549	2.031336	-1.103639
C	-3.259797	-3.206697	-0.476992
C	-3.292277	-2.032555	0.455035
C	-2.166077	-2.153811	-0.537223
C	-4.217887	-3.224306	-1.642746
C	-2.979638	-4.578054	0.086393
C	-4.282698	-0.935943	0.316019
C	-0.796300	-2.430086	-0.050219
C	-5.448076	-0.879772	0.961719
C	-6.377061	0.284564	0.799955
C	-5.917276	-1.948758	1.901008
C	1.486612	-2.316300	-0.676802
C	2.070430	-1.092675	-0.030042
C	2.525559	-0.050475	-0.828240
C	2.144783	-0.977603	1.353679
C	3.069239	1.087925	-0.252947
C	2.683449	0.166750	1.921018
C	3.151815	1.203443	1.129404
C	3.486066	3.355499	-0.784977
C	2.322636	3.929038	-0.285679
C	4.604830	4.136783	-1.034562
C	2.291697	5.291998	-0.035206
C	4.556679	5.500278	-0.788126
C	3.404216	6.083357	-0.283722
H	-2.996287	-2.265739	1.474020
H	-2.207289	-1.505063	-1.405979
H	-4.382683	-2.233317	-2.063890
H	-5.190801	-3.608618	-1.329963
H	-3.843735	-3.870078	-2.439163
H	-2.501267	-5.217150	-0.658698
H	-3.919645	-5.055849	0.370017
H	-2.341279	-4.552966	0.966161
H	-4.022766	-0.118320	-0.350360
H	-5.997233	1.017270	0.088962
H	-6.534500	0.794943	1.753679
H	-7.361812	-0.040716	0.455409
H	-6.901963	-2.317741	1.603255
H	-6.027753	-1.556113	2.915289
H	-5.243924	-2.802767	1.943838
H	1.968490	-2.505402	-1.636012
H	1.625645	-3.195511	-0.046533
H	2.473559	-0.121149	-1.908267
H	1.778631	-1.777975	1.981825
H	2.749275	0.252899	2.997588
H	3.584594	2.084661	1.584917
H	1.447668	3.319500	-0.099192
H	5.501546	3.673372	-1.424395
H	1.384901	5.738476	0.351100
H	5.430387	6.107160	-0.985792
H	3.371166	7.146670	-0.088910

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	1.429118
O1	C10	1.335799
O2	C10	1.203814
O3	C21	1.364169
O3	C18	1.363101
C4	C8	1.508811
C4	C7	1.509049
C4	C5	1.499446
C4	C6	1.519349
C5	C6	1.505857
C5	C9	1.484189
C5	H27	1.086423
C6	H28	1.085039
C6	C10	1.479794
C7	H29	1.089302
C7	H30	1.091829
C7	H31	1.091463
C8	H34	1.087255
C8	H33	1.091945
C8	H32	1.091990
C9	H35	1.086339
C9	C11	1.333488
C11	C13	1.498380
C11	C12	1.498285
C12	H38	1.092819
C12	H37	1.093098
C12	H36	1.089329
C13	H40	1.093225
C13	H41	1.088379
C13	H39	1.092892
C14	C15	1.502132
C14	H42	1.089977
C14	H43	1.090679
C15	C17	1.390487
C15	C16	1.389404
C16	H44	1.083585
C16	C18	1.386544
C17	C19	1.386210
C17	H45	1.081309
C18	C20	1.389625
C19	C20	1.385912
C19	H46	1.082016
C20	H47	1.082282
C21	C23	1.387202
C21	C22	1.389897
C22	C24	1.386129
C22	H48	1.082535
C23	H49	1.082044
C23	C25	1.386423
C24	C26	1.387699
C24	H50	1.082060
C25	C26	1.386570
C25	H51	1.082009
C26	H52	1.081517

Total SCF energy

	Value	Units
Total Energy	-1117.84769987	Eh
Nuclear Repulsion	2153.31438227	Eh
Electronic Energy	-3271.16208214	Eh
One Electron Energy	-5795.41049264	Eh
Two Electron Energy	2524.24841050	Eh
Potential Energy	-2230.70559327	Eh
Kinetic Energy	1112.85789340	Eh
Virial Ratio	2.00448378
Dispersion correction	-0.023089913	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.80566	35.34005	-0.46561
y	-12.03494	12.36571	0.33077
z	3.66433	-3.77876	-0.11444
μ [Debye]			1.48058

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84769987	Eh
Final Single Point Energy	-1117.87078978
Nuclear Repulsion	2153.31438227	Eh
Dispersion correction	-0.023089913	Eh

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