Phenothrin_RR_CONF48_gas

Title:	Phenothrin_RR_CONF48_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417561
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_CONF48_gas
O	0.668499	-2.104064	-1.457026
O	0.131297	-2.923021	0.553499
O	2.681156	2.236569	0.387215
C	-2.810045	-2.570711	-0.458261
C	-2.421557	-1.399601	0.387072
C	-1.529892	-1.823962	-0.773805
C	-3.915255	-2.425470	-1.478624
C	-2.770316	-3.946186	0.163119
C	-3.126479	-0.105554	0.356532
C	-0.187669	-2.356257	-0.457867
C	-3.100386	0.837831	1.302980
C	-3.909825	2.093150	1.158648
C	-2.294605	0.764876	2.564879
C	2.044486	-2.370212	-1.199060
C	2.618446	-1.384415	-0.218874
C	2.387889	-0.026632	-0.411222
C	3.358737	-1.811786	0.872444
C	2.867525	0.893172	0.509592
C	3.870876	-0.881427	1.765094
C	3.619919	0.468750	1.598464
C	1.591177	2.746543	-0.256118
C	1.800719	3.869900	-1.044071
C	0.311078	2.225157	-0.103274
C	0.727835	4.473381	-1.681167
C	-0.749678	2.828246	-0.761383
C	-0.550423	3.952186	-1.549928
H	-2.010776	-1.682669	1.349815
H	-1.565388	-1.199339	-1.659224
H	-4.893479	-2.509393	-1.002019
H	-3.841415	-3.215690	-2.227305
H	-3.885111	-1.475751	-2.011063
H	-2.570847	-4.708891	-0.591973
H	-3.740405	-4.171211	0.609903
H	-2.015459	-4.039483	0.938980
H	-3.738737	0.088250	-0.519035
H	-4.456012	2.126034	0.216254
H	-3.276474	2.982123	1.215030
H	-4.638910	2.181008	1.968293
H	-1.700853	-0.141320	2.657365
H	-2.941756	0.831414	3.442595
H	-1.608148	1.613447	2.622041
H	2.527992	-2.277820	-2.172135
H	2.187609	-3.393363	-0.845889
H	1.818105	0.306781	-1.269570
H	3.518201	-2.869472	1.036948
H	4.449072	-1.213251	2.617187
H	3.996204	1.197825	2.303875
H	2.802503	4.265468	-1.148215
H	0.133416	1.352565	0.512641
H	0.897905	5.350471	-2.291486
H	-1.738233	2.403289	-0.650142
H	-1.384800	4.417581	-2.057041

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	1.339755
O1	C14	1.425034
O2	C10	1.202423
O3	C18	1.361773
O3	C21	1.364553
C4	C5	1.495664
C4	C8	1.509842
C4	C6	1.515254
C4	C7	1.511200
C5	H27	1.084317
C5	C6	1.524068
C5	C9	1.473908
C6	H28	1.084150
C6	C10	1.478079
C7	H30	1.091065
C7	H31	1.089204
C7	H29	1.091383
C8	H32	1.091637
C8	H33	1.091478
C8	H34	1.086496
C9	H35	1.085835
C9	C11	1.336570
C11	C13	1.498998
C11	C12	1.500616
C12	H37	1.092971
C12	H36	1.089728
C12	H38	1.093073
C13	H39	1.087330
C13	H40	1.092528
C13	H41	1.092961
C14	C15	1.503991
C14	H43	1.091811
C14	H42	1.090500
C15	C17	1.386237
C15	C16	1.390586
C16	H44	1.082857
C16	C18	1.387079
C17	H45	1.082215
C17	C19	1.387328
C18	C20	1.389918
C19	H46	1.081887
C19	C20	1.383374
C20	H47	1.082010
C21	C23	1.390632
C21	C22	1.388059
C22	H48	1.082077
C22	C24	1.386059
C23	C25	1.386372
C23	H49	1.082743
C24	H50	1.081989
C24	C26	1.386655
C25	C26	1.387352
C25	H51	1.081760
C26	H52	1.081638

Total SCF energy

	Value	Units
Total Energy	-1117.84751496	Eh
Nuclear Repulsion	2338.34193836	Eh
Electronic Energy	-3456.18945332	Eh
One Electron Energy	-6165.32481179	Eh
Two Electron Energy	2709.13535847	Eh
Potential Energy	-2230.70385917	Eh
Kinetic Energy	1112.85634421	Eh
Virial Ratio	2.00448501
Dispersion correction	-0.027478058	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.03612	25.53321	-0.50291
y	-3.60278	3.75163	0.14886
z	2.97297	-3.37875	-0.40578
μ [Debye]			1.68552

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84751496	Eh
Final Single Point Energy	-1117.87499302
Nuclear Repulsion	2338.34193836	Eh
Dispersion correction	-0.027478058	Eh

Report data

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