Phenothrin_RR_CONF201_gas

Title:	Phenothrin_RR_CONF201_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417638
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_CONF201_gas
O	0.015486	-1.385838	1.524482
O	-0.305590	-2.515505	-0.380024
O	3.627372	1.908932	-0.017601
C	-2.254979	-0.129109	-0.963257
C	-3.050637	-1.318338	-0.544050
C	-1.891592	-0.863148	0.317503
C	-2.834144	1.251930	-0.766123
C	-1.369580	-0.236970	-2.180941
C	-4.447564	-1.193028	-0.052786
C	-0.667986	-1.683591	0.408295
C	-4.995587	-1.914071	0.926201
C	-6.426157	-1.721638	1.329917
C	-4.253244	-2.965589	1.691946
C	1.266459	-2.033202	1.703731
C	2.360611	-1.405234	0.884843
C	2.439367	-0.022842	0.770295
C	3.335627	-2.198825	0.294755
C	3.492219	0.553061	0.073816
C	4.392569	-1.612766	-0.384121
C	4.476161	-0.235194	-0.504168
C	2.541747	2.661130	-0.359864
C	1.693268	2.293257	-1.396987
C	2.334141	3.845854	0.331471
C	0.637803	3.124274	-1.738562
C	1.275844	4.668681	-0.022543
C	0.420496	4.311293	-1.053815
H	-2.838363	-2.220233	-1.113874
H	-2.151042	-0.341316	1.231348
H	-3.458092	1.534062	-1.617098
H	-2.034365	1.989834	-0.680416
H	-3.447994	1.323033	0.131719
H	-1.032712	-1.252224	-2.372548
H	-0.485693	0.393546	-2.073475
H	-1.916685	0.104867	-3.061513
H	-5.073397	-0.466867	-0.564283
H	-6.915583	-0.941936	0.747583
H	-6.502312	-1.451009	2.386039
H	-6.997940	-2.644258	1.204111
H	-4.227544	-2.725232	2.757864
H	-3.228882	-3.097545	1.351755
H	-4.759065	-3.930365	1.605473
H	1.192179	-3.100823	1.486453
H	1.486278	-1.922242	2.766985
H	1.686008	0.607994	1.226453
H	3.266361	-3.277126	0.361473
H	5.150282	-2.234867	-0.841626
H	5.292331	0.231302	-1.039619
H	1.860662	1.371436	-1.940105
H	3.004291	4.117627	1.136317
H	-0.016786	2.841475	-2.552886
H	1.117147	5.592026	0.518763
H	-0.404210	4.955222	-1.327559

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	1.419910
O1	C10	1.342261
O2	C10	1.202023
O3	C18	1.365654
O3	C21	1.364378
C4	C7	1.510484
C4	C8	1.509410
C4	C6	1.520266
C4	C5	1.490997
C5	H27	1.087738
C5	C9	1.486085
C5	C6	1.514218
C6	H28	1.083852
C6	C10	1.476002
C7	H31	1.089948
C7	H30	1.091556
C7	H29	1.092277
C8	H33	1.091034
C8	H34	1.091597
C8	H32	1.086708
C9	C11	1.333660
C9	H35	1.086557
C11	C13	1.497708
C11	C12	1.498849
C12	H36	1.089305
C12	H38	1.092699
C12	H37	1.092901
C13	H39	1.092984
C13	H40	1.087410
C13	H41	1.092760
C14	C15	1.504025
C14	H43	1.091394
C14	H42	1.092036
C15	C16	1.389364
C15	C17	1.388757
C16	C18	1.387532
C16	H44	1.083321
C17	C19	1.386169
C17	H45	1.082581
C18	C20	1.386922
C19	C20	1.385317
C19	H46	1.081873
C20	H47	1.081878
C21	C22	1.389558
C21	C23	1.387305
C22	H48	1.082937
C22	C24	1.386099
C23	C25	1.386493
C23	H49	1.082007
C24	C26	1.387485
C24	H50	1.082398
C25	H51	1.082018
C25	C26	1.386675
C26	H52	1.081536

Total SCF energy

	Value	Units
Total Energy	-1117.84650398	Eh
Nuclear Repulsion	2296.14156826	Eh
Electronic Energy	-3413.98807224	Eh
One Electron Energy	-6080.96818983	Eh
Two Electron Energy	2666.98011759	Eh
Potential Energy	-2230.71074046	Eh
Kinetic Energy	1112.86423648	Eh
Virial Ratio	2.00447698
Dispersion correction	-0.026810288	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.67856	29.14849	-0.53007
y	-4.41000	4.63532	0.22532
z	-0.44323	0.84865	0.40542
μ [Debye]			1.79031

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84650398	Eh
Final Single Point Energy	-1117.87331426
Nuclear Repulsion	2296.14156826	Eh
Dispersion correction	-0.026810288	Eh

Report data

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