Phenothrin_RR_CONF69_gas

Title:	Phenothrin_RR_CONF69_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410710
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_CONF69_gas
O	0.434668	-2.561884	-0.086646
O	-0.332818	-1.373545	-1.827837
O	3.103365	1.409971	1.430340
C	-2.146284	-0.200267	0.488490
C	-2.949771	-1.088411	-0.415208
C	-1.652904	-1.600280	0.158497
C	-2.617398	0.016913	1.905941
C	-1.470951	1.012598	-0.100841
C	-4.223030	-1.705544	0.017854
C	-0.482551	-1.809140	-0.718910
C	-5.434344	-1.446578	-0.477705
C	-6.648874	-2.153769	0.044743
C	-5.702672	-0.454678	-1.567973
C	1.676899	-2.782615	-0.723926
C	2.709780	-1.745086	-0.365593
C	2.403315	-0.619469	0.381305
C	4.020507	-1.938542	-0.796912
C	3.396544	0.306682	0.676998
C	5.005221	-1.020146	-0.481191
C	4.699808	0.116524	0.255149
C	2.197969	2.308325	0.948691
C	1.994544	2.517520	-0.410363
C	1.494057	3.054750	1.885940
C	1.082819	3.478733	-0.820832
C	0.589862	4.013965	1.459179
C	0.376160	4.230114	0.105297
H	-2.885573	-0.824139	-1.465905
H	-1.727809	-2.311255	0.974833
H	-1.786623	0.329141	2.540926
H	-3.057919	-0.875501	2.348415
H	-3.373886	0.803049	1.936015
H	-0.593950	1.301686	0.481633
H	-2.159248	1.859550	-0.081460
H	-1.153023	0.867997	-1.130451
H	-4.154178	-2.439323	0.816134
H	-7.376749	-1.443038	0.444333
H	-6.402873	-2.861423	0.835548
H	-7.156818	-2.704725	-0.750916
H	-4.809361	0.061334	-1.912711
H	-6.409580	0.305744	-1.226983
H	-6.164119	-0.940572	-2.431342
H	1.557075	-2.827017	-1.809160
H	2.011510	-3.764506	-0.384312
H	1.401266	-0.447593	0.752309
H	4.272720	-2.817542	-1.378472
H	6.021159	-1.183281	-0.815406
H	5.459644	0.845659	0.502367
H	2.536402	1.938413	-1.146481
H	1.663599	2.881123	2.940549
H	0.926070	3.636898	-1.879724
H	0.043819	4.591584	2.193549
H	-0.333752	4.976334	-0.224265

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	1.413501
O1	C10	1.344497
O2	C10	1.200784
O3	C18	1.367744
O3	C21	1.363366
C4	C7	1.509398
C4	C8	1.508120
C4	C6	1.520643
C4	C5	1.500354
C5	H27	1.085323
C5	C9	1.479724
C5	C6	1.507651
C6	H28	1.085127
C6	C10	1.477563
C7	H31	1.091416
C7	H29	1.091274
C7	H30	1.089149
C8	H33	1.091538
C8	H34	1.087237
C8	H32	1.091778
C9	C11	1.334138
C9	H35	1.086473
C11	C12	1.499385
C11	C13	1.498182
C12	H36	1.092983
C12	H37	1.089341
C12	H38	1.092993
C13	H39	1.087712
C13	H40	1.092810
C13	H41	1.092901
C14	H43	1.091518
C14	H42	1.092732
C14	C15	1.507220
C15	C16	1.385204
C15	C17	1.393365
C16	C18	1.389854
C16	H44	1.082260
C17	H45	1.083727
C17	C19	1.383037
C18	C20	1.382973
C19	H46	1.081870
C19	C20	1.388342
C20	H47	1.081714
C21	C23	1.389632
C21	C22	1.390026
C22	H48	1.082056
C22	C24	1.386960
C23	H49	1.082170
C23	C25	1.385564
C24	H50	1.082053
C24	C26	1.386238
C25	H51	1.082176
C25	C26	1.387583
C26	H52	1.081402

Total SCF energy

	Value	Units
Total Energy	-1117.84719533	Eh
Nuclear Repulsion	2294.70822763	Eh
Electronic Energy	-3412.55542296	Eh
One Electron Energy	-6078.09694600	Eh
Two Electron Energy	2665.54152304	Eh
Potential Energy	-2230.69677869	Eh
Kinetic Energy	1112.84958336	Eh
Virial Ratio	2.00449082
Dispersion correction	-0.027125591	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.32660	31.01127	-0.31533
y	-0.21055	0.04892	-0.16162
z	-0.56832	0.72488	0.15656
μ [Debye]			0.98465

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84719533	Eh
Final Single Point Energy	-1117.87432093
Nuclear Repulsion	2294.70822763	Eh
Dispersion correction	-0.027125591	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License