Phenothrin_RS_CONF183_gas

Title:	Phenothrin_RS_CONF183_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410332
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_CONF183_gas
O	-1.966446	1.448378	-1.791304
O	-1.015329	-0.521596	-1.336119
O	3.477968	1.102966	-0.175216
C	-3.782980	-1.326032	-0.164073
C	-3.102472	-0.624319	0.970320
C	-3.163006	0.030837	-0.414199
C	-5.294292	-1.339688	-0.138906
C	-3.203674	-2.587436	-0.755948
C	-1.846649	-1.101218	1.575411
C	-1.936084	0.243799	-1.208696
C	-1.508501	-1.006094	2.864983
C	-0.203546	-1.561484	3.354536
C	-2.337426	-0.365605	3.938154
C	-0.792506	1.861344	-2.495465
C	0.286507	2.283693	-1.539433
C	1.400949	1.481619	-1.342591
C	0.145557	3.461447	-0.812686
C	2.356213	1.841846	-0.400628
C	1.114448	3.825927	0.106733
C	2.217306	3.015156	0.325896
C	3.438541	-0.260397	-0.162346
C	2.323674	-0.989734	0.234774
C	4.611206	-0.912000	-0.522803
C	2.393173	-2.374699	0.250389
C	4.668186	-2.295465	-0.485862
C	3.558444	-3.035931	-0.105638
H	-3.781080	-0.144052	1.665719
H	-3.865224	0.852993	-0.488900
H	-5.658926	-2.190891	0.439088
H	-5.702381	-1.422994	-1.147918
H	-5.705691	-0.435128	0.311551
H	-3.571544	-2.730358	-1.773498
H	-3.527723	-3.445720	-0.164532
H	-2.119862	-2.599088	-0.799827
H	-1.141109	-1.586569	0.912354
H	0.370716	-2.035490	2.559184
H	-0.362265	-2.304420	4.140910
H	0.420722	-0.776199	3.788862
H	-2.565879	-1.086913	4.727100
H	-3.281402	0.044069	3.586485
H	-1.784246	0.448193	4.413539
H	-1.121912	2.702331	-3.105582
H	-0.443433	1.072176	-3.163694
H	1.503705	0.562521	-1.904696
H	-0.722481	4.090743	-0.964722
H	1.008043	4.743196	0.670582
H	2.971720	3.285218	1.052999
H	1.403744	-0.495365	0.518767
H	5.470987	-0.329404	-0.826708
H	1.518559	-2.939957	0.545654
H	5.585386	-2.796140	-0.766881
H	3.601187	-4.116352	-0.087573

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	1.338419
O1	C14	1.429867
O2	C10	1.204100
O3	C21	1.363994
O3	C18	1.362016
C4	C7	1.511583
C4	C8	1.508990
C4	C5	1.497444
C4	C6	1.512622
C5	C9	1.473316
C5	C6	1.532901
C5	H27	1.083857
C6	H28	1.083804
C6	C10	1.477131
C7	H29	1.091596
C7	H30	1.091596
C7	H31	1.091050
C8	H33	1.091527
C8	H34	1.084762
C8	H32	1.091404
C9	C11	1.336558
C9	H35	1.083050
C11	C13	1.499680
C11	C12	1.500343
C12	H36	1.089515
C12	H37	1.093403
C12	H38	1.093171
C13	H40	1.087472
C13	H41	1.092825
C13	H39	1.093120
C14	H43	1.091406
C14	H42	1.089959
C14	C15	1.502213
C15	C17	1.391090
C15	C16	1.387101
C16	H44	1.082249
C16	C18	1.389096
C17	C19	1.384531
C17	H45	1.082875
C18	C20	1.387007
C19	C20	1.386246
C19	H46	1.081957
C20	H47	1.082013
C21	C23	1.389122
C21	C22	1.390167
C22	H48	1.082277
C22	C24	1.386796
C23	C25	1.385131
C23	H49	1.082127
C24	H50	1.082427
C24	C26	1.386304
C25	H51	1.082083
C25	C26	1.387223
C26	H52	1.081417

Total SCF energy

	Value	Units
Total Energy	-1117.84496224	Eh
Nuclear Repulsion	2325.54618620	Eh
Electronic Energy	-3443.39114844	Eh
One Electron Energy	-6140.07606404	Eh
Two Electron Energy	2696.68491560	Eh
Potential Energy	-2230.69343077	Eh
Kinetic Energy	1112.84846853	Eh
Virial Ratio	2.00448982
Dispersion correction	-0.026511892	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.33101	19.50985	-0.82116
y	-12.61420	12.81952	0.20531
z	13.33323	-13.11450	0.21873
μ [Debye]			2.22216

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84496224	Eh
Final Single Point Energy	-1117.87147413
Nuclear Repulsion	2325.5461862	Eh
Dispersion correction	-0.026511892	Eh

Report data

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