Phenothrin_RS_CONF297_gas

Title:	Phenothrin_RS_CONF297_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462071
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RS_CONF297_gas
O	-1.041901	0.877615	-1.497857
O	-1.772821	1.608971	0.481279
O	4.120136	0.694931	-0.792964
C	-1.841820	-1.431986	1.197026
C	-3.221315	-1.154167	0.682002
C	-2.005754	-0.708601	-0.125815
C	-1.342381	-2.854211	1.090979
C	-1.320810	-0.720781	2.421106
C	-4.152080	-0.205709	1.320868
C	-1.622513	0.707991	-0.301635
C	-5.445920	-0.426961	1.570608
C	-6.284803	0.630768	2.225677
C	-6.194188	-1.685003	1.246177
C	-0.459248	2.153007	-1.754596
C	0.839451	2.315776	-1.016086
C	1.869424	1.412643	-1.253344
C	1.021893	3.341993	-0.100023
C	3.069616	1.536111	-0.569663
C	2.234648	3.473289	0.559638
C	3.260366	2.570011	0.336803
C	3.902568	-0.643007	-0.943154
C	4.699442	-1.314068	-1.860132
C	2.968494	-1.338460	-0.183384
C	4.563975	-2.684864	-2.013348
C	2.838029	-2.707615	-0.354684
C	3.631319	-3.388643	-1.266275
H	-3.701880	-2.013864	0.228201
H	-1.801433	-1.310716	-1.003308
H	-1.644065	-3.434187	1.965135
H	-0.251954	-2.881101	1.034361
H	-1.730528	-3.361561	0.206780
H	-1.691567	0.292527	2.534905
H	-0.230396	-0.669616	2.396937
H	-1.605647	-1.282311	3.312456
H	-3.746487	0.755402	1.609623
H	-7.125053	0.917318	1.587671
H	-5.711744	1.530095	2.446658
H	-6.716082	0.267638	3.162267
H	-5.579903	-2.465703	0.803450
H	-7.014855	-1.477493	0.554811
H	-6.649268	-2.101883	2.147950
H	-1.152404	2.959242	-1.507576
H	-0.293586	2.167719	-2.832264
H	1.731733	0.609097	-1.967539
H	0.212415	4.029432	0.106597
H	2.376824	4.274547	1.272521
H	4.204575	2.657426	0.857785
H	5.422642	-0.758985	-2.442996
H	2.348304	-0.819803	0.536574
H	5.189287	-3.203214	-2.728253
H	2.110658	-3.246943	0.238329
H	3.524533	-4.457497	-1.391501

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	1.425491
O1	C10	1.340459
O2	C10	1.203043
O3	C21	1.363808
O3	C18	1.364199
C4	C6	1.516598
C4	C7	1.511095
C4	C8	1.508521
C4	C5	1.498479
C5	C6	1.526003
C5	H27	1.084416
C5	C9	1.474465
C6	C10	1.478012
C6	H28	1.083644
C7	H29	1.091574
C7	H31	1.090812
C7	H30	1.092227
C8	H34	1.091308
C8	H32	1.084990
C8	H33	1.091881
C9	C11	1.336168
C9	H35	1.082414
C11	C12	1.500543
C11	C13	1.499277
C12	H36	1.093244
C12	H37	1.089045
C12	H38	1.093191
C13	H41	1.092740
C13	H40	1.092951
C13	H39	1.087587
C14	H43	1.090426
C14	C15	1.502834
C14	H42	1.091558
C15	C17	1.387652
C15	C16	1.390246
C16	C18	1.386768
C16	H44	1.083845
C17	H45	1.081905
C17	C19	1.386783
C18	C20	1.388170
C19	H46	1.081864
C19	C20	1.384797
C20	H47	1.081940
C21	C22	1.387869
C21	C23	1.390467
C22	H48	1.082066
C22	C24	1.385968
C23	C25	1.385983
C23	H49	1.082580
C24	C26	1.386820
C24	H50	1.082031
C25	H51	1.082408
C25	C26	1.387122
C26	H52	1.081450

Total SCF energy

	Value	Units
Total Energy	-1117.84483495	Eh
Nuclear Repulsion	2264.54098840	Eh
Electronic Energy	-3382.38582334	Eh
One Electron Energy	-6017.77389953	Eh
Two Electron Energy	2635.38807619	Eh
Potential Energy	-2230.69848388	Eh
Kinetic Energy	1112.85364893	Eh
Virial Ratio	2.00448503
Dispersion correction	-0.024923835	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.90675	27.62756	-0.27919
y	-12.19087	11.58569	-0.60518
z	12.62588	-12.84665	-0.22077
μ [Debye]			1.78457

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84483495	Eh
Final Single Point Energy	-1117.86975878
Nuclear Repulsion	2264.5409884	Eh
Dispersion correction	-0.024923835	Eh

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