Phenothrin_RS_CONF147_gas

Title:	Phenothrin_RS_CONF147_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410338
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_CONF147_gas
O	-1.995398	2.291233	-0.161606
O	-2.925920	0.790885	-1.529441
O	2.599284	0.150570	0.757827
C	-4.825520	0.039833	0.784699
C	-3.532064	-0.585339	1.188104
C	-3.581561	0.895300	0.778549
C	-5.794721	0.351101	1.903464
C	-5.529647	-0.361771	-0.488851
C	-2.816313	-1.577626	0.355141
C	-2.843996	1.288208	-0.439031
C	-1.579588	-2.016787	0.593859
C	-0.930419	-3.025920	-0.302358
C	-0.736485	-1.549073	1.740999
C	-1.067336	2.637885	-1.185536
C	0.010574	1.598494	-1.326557
C	0.864950	1.355696	-0.257408
C	0.157626	0.868353	-2.497450
C	1.851361	0.388380	-0.358785
C	1.155748	-0.089286	-2.595957
C	2.003953	-0.343889	-1.530600
C	3.923916	-0.155317	0.651662
C	4.421637	-1.120706	1.515150
C	4.770291	0.501492	-0.233606
C	5.773271	-1.427302	1.493907
C	6.117855	0.176856	-0.251255
C	6.626488	-0.785857	0.608669
H	-3.400776	-0.715462	2.258005
H	-3.485556	1.601881	1.595044
H	-5.283006	0.636372	2.823895
H	-6.412724	-0.520326	2.127416
H	-6.461051	1.170207	1.627370
H	-6.194383	0.438537	-0.817887
H	-6.145387	-1.243476	-0.300432
H	-4.858745	-0.582330	-1.312050
H	-3.338794	-1.968587	-0.509938
H	-0.043003	-2.599420	-0.777122
H	-1.601368	-3.365770	-1.090137
H	-0.598943	-3.902495	0.260443
H	-1.155060	-0.687450	2.257150
H	0.261343	-1.269508	1.399237
H	-0.601645	-2.349020	2.474534
H	-0.643434	3.588979	-0.861815
H	-1.575560	2.801235	-2.137861
H	0.761586	1.907778	0.669122
H	-0.521347	1.032819	-3.323106
H	1.263414	-0.662733	-3.506989
H	2.769010	-1.105474	-1.610637
H	3.748721	-1.619354	2.200367
H	4.384394	1.262319	-0.899788
H	6.158328	-2.178529	2.170700
H	6.775898	0.689890	-0.940224
H	7.679707	-1.030712	0.591244

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	1.342811
O1	C14	1.424745
O2	C10	1.201264
O3	C21	1.363630
O3	C18	1.364831
C4	C6	1.509734
C4	C7	1.512572
C4	C5	1.492181
C4	C8	1.509639
C5	C9	1.480122
C5	H27	1.085752
C5	C6	1.537035
C6	H28	1.084038
C6	C10	1.476780
C7	H29	1.091066
C7	H31	1.091402
C7	H30	1.091544
C8	H34	1.084625
C8	H33	1.091806
C8	H32	1.091161
C9	C11	1.333918
C9	H35	1.083604
C11	C13	1.498502
C11	C12	1.497656
C12	H37	1.089159
C12	H36	1.093074
C12	H38	1.093163
C13	H41	1.093696
C13	H39	1.088123
C13	H40	1.091155
C14	H43	1.091741
C14	H42	1.090444
C14	C15	1.504031
C15	C17	1.387703
C15	C16	1.389960
C16	C18	1.385274
C16	H44	1.083483
C17	C19	1.386731
C17	H45	1.081555
C18	C20	1.390199
C19	C20	1.385374
C19	H46	1.081856
C20	H47	1.082465
C21	C23	1.389765
C21	C22	1.387557
C22	C24	1.386134
C22	H48	1.082122
C23	C25	1.386228
C23	H49	1.082392
C24	C26	1.386751
C24	H50	1.081970
C25	H51	1.082083
C25	C26	1.387441
C26	H52	1.081447

Total SCF energy

	Value	Units
Total Energy	-1117.84334824	Eh
Nuclear Repulsion	2304.04388907	Eh
Electronic Energy	-3421.88723731	Eh
One Electron Energy	-6097.13300637	Eh
Two Electron Energy	2675.24576906	Eh
Potential Energy	-2230.71126200	Eh
Kinetic Energy	1112.86791376	Eh
Virial Ratio	2.00447082
Dispersion correction	-0.027689348	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.23439	17.68919	0.45480
y	-10.35947	10.41506	0.05559
z	4.69401	-4.48759	0.20642
μ [Debye]			1.27735

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84334824	Eh
Final Single Point Energy	-1117.87103759
Nuclear Repulsion	2304.04388907	Eh
Dispersion correction	-0.027689348	Eh

Report data

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