Phenothrin_RR_CONF66_gas

Title:	Phenothrin_RR_CONF66_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410715
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_CONF66_gas
O	0.119467	-1.912072	0.866556
O	-0.535430	-2.088539	-1.273240
O	3.448035	1.629145	-0.752146
C	-2.237884	0.424679	-0.356404
C	-3.101631	-0.769005	-0.584136
C	-1.884346	-0.900480	0.304127
C	-2.709327	1.508714	0.582867
C	-1.403165	0.953388	-1.497248
C	-4.465863	-0.886131	-0.007578
C	-0.725879	-1.693855	-0.153097
C	-5.065820	-2.034818	0.307968
C	-6.460750	-2.065091	0.855000
C	-4.414177	-3.373318	0.141895
C	1.325944	-2.613308	0.611888
C	2.508727	-1.689586	0.486335
C	2.386557	-0.418176	-0.057905
C	3.760826	-2.144291	0.885743
C	3.509723	0.388498	-0.188691
C	4.878234	-1.340090	0.730727
C	4.760594	-0.065453	0.201895
C	2.387237	2.448458	-0.504183
C	1.919972	3.218566	-1.560344
C	1.819562	2.570196	0.759160
C	0.885450	4.116892	-1.349023
C	0.779983	3.466401	0.953349
C	0.306392	4.242126	-0.095174
H	-2.972021	-1.232803	-1.559047
H	-2.062799	-0.938593	1.372683
H	-3.359165	2.214325	0.060546
H	-1.856489	2.069950	0.967436
H	-3.263091	1.114900	1.435031
H	-1.101017	0.176725	-2.196217
H	-0.504750	1.452967	-1.128191
H	-1.974851	1.696129	-2.056859
H	-5.018845	0.037806	0.135199
H	-6.881243	-1.066017	0.962623
H	-6.487874	-2.549948	1.834067
H	-7.125128	-2.640475	0.205455
H	-3.409115	-3.312171	-0.269767
H	-5.006424	-4.010656	-0.519334
H	-4.354061	-3.895364	1.100140
H	1.232960	-3.225831	-0.287740
H	1.473008	-3.283686	1.460180
H	1.426700	-0.045842	-0.390942
H	3.864639	-3.131875	1.318669
H	5.849612	-1.701234	1.041294
H	5.624178	0.576272	0.089270
H	2.372710	3.112528	-2.537331
H	2.186725	1.976150	1.585919
H	0.525664	4.715699	-2.175229
H	0.344098	3.563275	1.939235
H	-0.504090	4.939922	0.065554

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	1.418511
O1	C10	1.342356
O2	C10	1.202816
O3	C18	1.363999
O3	C21	1.363104
C4	C6	1.522280
C4	C8	1.509243
C4	C5	1.490907
C4	C7	1.509841
C5	C6	1.512640
C5	C9	1.485687
C5	H27	1.087363
C6	H28	1.084025
C6	C10	1.476666
C7	H31	1.089921
C7	H30	1.090968
C7	H29	1.092243
C8	H33	1.092214
C8	H32	1.087684
C8	H34	1.091629
C9	H35	1.086202
C9	C11	1.333791
C11	C12	1.498663
C11	C13	1.497932
C12	H38	1.092874
C12	H36	1.089287
C12	H37	1.092883
C13	H39	1.087821
C13	H40	1.092785
C13	H41	1.092877
C14	H42	1.092319
C14	C15	1.505989
C14	H43	1.091162
C15	C16	1.388383
C15	C17	1.390696
C16	C18	1.389003
C16	H44	1.082068
C17	C19	1.385413
C17	H45	1.083293
C18	C20	1.386834
C19	H46	1.081874
C19	C20	1.384992
C20	H47	1.081791
C21	C22	1.388121
C21	C23	1.390363
C22	H48	1.081998
C22	C24	1.386320
C23	H49	1.082234
C23	C25	1.386224
C24	C26	1.386769
C24	H50	1.081958
C25	C26	1.387602
C25	H51	1.082290
C26	H52	1.081496

Total SCF energy

	Value	Units
Total Energy	-1117.84693242	Eh
Nuclear Repulsion	2306.68887966	Eh
Electronic Energy	-3424.53581207	Eh
One Electron Energy	-6101.96957269	Eh
Two Electron Energy	2677.43376062	Eh
Potential Energy	-2230.68852438	Eh
Kinetic Energy	1112.84159196	Eh
Virial Ratio	2.00449780
Dispersion correction	-0.027811321	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.18730	28.82682	-0.36049
y	-3.13067	3.23752	0.10685
z	3.01300	-2.25564	0.75736
μ [Debye]			2.14922

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84693242	Eh
Final Single Point Energy	-1117.87474374
Nuclear Repulsion	2306.68887966	Eh
Dispersion correction	-0.027811321	Eh

Report data

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