Phenothrin_RS_CONF201_gas

Title:	Phenothrin_RS_CONF201_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417144
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_CONF201_gas
O	-1.774245	1.711155	-0.680169
O	-1.067461	0.720524	1.199390
O	2.931483	0.582308	-2.102927
C	-1.933771	-1.883973	-0.352368
C	-3.034002	-1.530539	0.587363
C	-2.474042	-0.463403	-0.347744
C	-2.294212	-2.699145	-1.572934
C	-0.547038	-2.177076	0.161569
C	-2.847078	-1.485869	2.058746
C	-1.695618	0.674102	0.178185
C	-3.602206	-0.784558	2.902992
C	-3.365796	-0.829709	4.381659
C	-4.710385	0.120808	2.460472
C	-1.052096	2.880728	-0.352406
C	0.426155	2.786951	-0.628835
C	0.997361	1.694682	-1.260744
C	1.237448	3.855252	-0.255237
C	2.367118	1.665476	-1.486300
C	2.596519	3.829819	-0.512663
C	3.176525	2.726597	-1.123255
C	2.951447	-0.607822	-1.438484
C	3.112993	-1.749792	-2.214949
C	2.852758	-0.709667	-0.055793
C	3.189853	-2.990183	-1.603982
C	2.930716	-1.960613	0.539559
C	3.099713	-3.104625	-0.223645
H	-4.021462	-1.863175	0.276307
H	-3.096335	-0.207029	-1.197444
H	-1.592479	-2.513426	-2.387830
H	-3.296751	-2.471086	-1.937312
H	-2.261214	-3.765686	-1.343007
H	0.197532	-1.987426	-0.612925
H	-0.468856	-3.231725	0.431822
H	-0.269350	-1.587073	1.030166
H	-2.046247	-2.092648	2.467937
H	-4.260702	-1.157738	4.916558
H	-3.116594	0.162237	4.766320
H	-2.551418	-1.503306	4.644821
H	-4.514972	1.146298	2.784319
H	-5.661626	-0.171216	2.912575
H	-4.843219	0.136277	1.380447
H	-1.210293	3.155966	0.693854
H	-1.490770	3.665304	-0.971451
H	0.397499	0.853559	-1.583911
H	0.801951	4.714807	0.240778
H	3.215741	4.668049	-0.222261
H	4.240479	2.684688	-1.314363
H	3.184234	-1.654920	-3.290563
H	2.713213	0.169630	0.558583
H	3.317705	-3.874354	-2.214552
H	2.852464	-2.033991	1.616282
H	3.158351	-4.074866	0.250447

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	1.348493
O1	C14	1.413092
O2	C10	1.199832
O3	C21	1.363192
O3	C18	1.368207
C4	C8	1.507670
C4	C6	1.519846
C4	C5	1.489469
C4	C7	1.511358
C5	C6	1.525372
C5	C9	1.483881
C5	H27	1.087419
C6	C10	1.475284
C6	H28	1.083959
C7	H31	1.091542
C7	H30	1.090810
C7	H29	1.091319
C8	H34	1.086128
C8	H33	1.091528
C8	H32	1.090959
C9	H35	1.084872
C9	C11	1.332219
C11	C12	1.498127
C11	C13	1.497856
C12	H36	1.092967
C12	H38	1.089127
C12	H37	1.092713
C13	H39	1.093020
C13	H41	1.088273
C13	H40	1.092948
C14	H43	1.091426
C14	H42	1.093363
C14	C15	1.506796
C15	C17	1.392494
C15	C16	1.385149
C16	C18	1.388511
C16	H44	1.082478
C17	C19	1.383470
C17	H45	1.083754
C18	C20	1.383083
C19	H46	1.081850
C19	C20	1.387922
C20	H47	1.081793
C21	C23	1.389945
C21	C22	1.390356
C22	H48	1.082137
C22	C24	1.384831
C23	C25	1.387583
C23	H49	1.081709
C24	H50	1.082081
C24	C26	1.388003
C25	H51	1.082054
C25	C26	1.385570
C26	H52	1.081466

Total SCF energy

	Value	Units
Total Energy	-1117.84236683	Eh
Nuclear Repulsion	2341.42930559	Eh
Electronic Energy	-3459.27167242	Eh
One Electron Energy	-6171.87862038	Eh
Two Electron Energy	2712.60694796	Eh
Potential Energy	-2230.70138477	Eh
Kinetic Energy	1112.85901794	Eh
Virial Ratio	2.00447797
Dispersion correction	-0.028093495	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.15517	18.62730	-0.52787
y	-12.15838	12.26400	0.10562
z	12.20040	-12.21208	-0.01168
μ [Debye]			1.36867

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84236683	Eh
Final Single Point Energy	-1117.87046032
Nuclear Repulsion	2341.42930559	Eh
Dispersion correction	-0.028093495	Eh

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