Phenothrin_RR_CONF277_gas

Title:	Phenothrin_RR_CONF277_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417611
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_CONF277_gas
O	0.078734	-2.138181	1.382430
O	-0.347256	-2.710234	-0.737688
O	1.977004	2.515107	0.525980
C	-2.884552	-0.933580	-0.108244
C	-3.252240	-2.383921	-0.229771
C	-2.128098	-1.986877	0.685786
C	-3.776852	-0.021807	0.695995
C	-2.227178	-0.246936	-1.280773
C	-4.501057	-2.943216	0.344921
C	-0.734624	-2.328612	0.333771
C	-5.644967	-3.100215	-0.322493
C	-6.845982	-3.723573	0.321214
C	-5.825340	-2.687736	-1.751636
C	1.474172	-2.264392	1.129620
C	2.001564	-1.105352	0.329496
C	1.794699	0.192368	0.784272
C	2.699205	-1.312636	-0.851305
C	2.278025	1.269492	0.059063
C	3.194878	-0.229915	-1.562542
C	2.986879	1.065573	-1.119722
C	2.892738	3.521969	0.441847
C	4.235508	3.331467	0.746659
C	2.422912	4.780229	0.093078
C	5.102679	4.411783	0.697848
C	3.300045	5.852760	0.056098
C	4.642828	5.674734	0.353960
H	-2.916005	-2.849557	-1.152063
H	-2.336755	-1.987729	1.750880
H	-3.215390	0.840949	1.059040
H	-4.219391	-0.521800	1.556807
H	-4.597870	0.349154	0.079541
H	-1.660592	-0.929433	-1.909022
H	-1.546535	0.538165	-0.945634
H	-2.990138	0.224235	-1.903240
H	-4.463554	-3.264765	1.382075
H	-7.137909	-4.638982	-0.199280
H	-7.708526	-3.054313	0.280016
H	-6.666125	-3.977211	1.365123
H	-6.670724	-2.002256	-1.849950
H	-6.052863	-3.551364	-2.382013
H	-4.948783	-2.192425	-2.164617
H	1.699108	-3.210180	0.632137
H	1.932528	-2.288070	2.119060
H	1.247968	0.377372	1.701060
H	2.837835	-2.318516	-1.225086
H	3.731891	-0.393541	-2.487426
H	3.361352	1.905219	-1.690691
H	4.601059	2.351465	1.025618
H	1.374581	4.910972	-0.141120
H	6.147255	4.262783	0.937763
H	2.929160	6.833160	-0.212564
H	5.324362	6.513772	0.322468

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	1.423759
O1	C10	1.340709
O2	C10	1.201546
O3	C21	1.363605
O3	C18	1.363885
C4	C8	1.509452
C4	C6	1.520573
C4	C7	1.508088
C4	C5	1.501150
C5	H27	1.086505
C5	C9	1.484125
C5	C6	1.503191
C6	H28	1.085340
C6	C10	1.477318
C7	H31	1.091649
C7	H29	1.091508
C7	H30	1.089418
C8	H33	1.091777
C8	H32	1.086977
C8	H34	1.091593
C9	H35	1.086503
C9	C11	1.333649
C11	C13	1.498373
C11	C12	1.498456
C12	H36	1.092753
C12	H37	1.092515
C12	H38	1.089232
C13	H41	1.088227
C13	H40	1.093158
C13	H39	1.092805
C14	C15	1.503900
C14	H42	1.092062
C14	H43	1.090707
C15	C16	1.390572
C15	C17	1.387069
C16	H44	1.083347
C16	C18	1.385543
C17	H45	1.082001
C17	C19	1.387024
C18	C20	1.390536
C19	C20	1.384790
C19	H46	1.081927
C20	H47	1.082239
C21	C22	1.390048
C21	C23	1.387658
C22	H48	1.082520
C22	C24	1.386164
C23	C25	1.386020
C23	H49	1.082100
C24	H50	1.082081
C24	C26	1.387360
C25	C26	1.386896
C25	H51	1.082090
C26	H52	1.081418

Total SCF energy

	Value	Units
Total Energy	-1117.84688529	Eh
Nuclear Repulsion	2190.52331256	Eh
Electronic Energy	-3308.37019785	Eh
One Electron Energy	-5869.93120115	Eh
Two Electron Energy	2561.56100330	Eh
Potential Energy	-2230.71129249	Eh
Kinetic Energy	1112.86440720	Eh
Virial Ratio	2.00447717
Dispersion correction	-0.024226937	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.61403	30.61245	-0.00158
y	-8.48440	8.80991	0.32550
z	-4.67664	4.83384	0.15720
μ [Debye]			0.91881

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84688529	Eh
Final Single Point Energy	-1117.87111222
Nuclear Repulsion	2190.52331256	Eh
Dispersion correction	-0.024226937	Eh

Report data

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