Phenothrin_RR_CONF187_gas

Title:	Phenothrin_RR_CONF187_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410826
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_CONF187_gas
O	0.312984	-2.709856	0.525077
O	-0.262244	-1.901939	-1.479439
O	3.120643	1.398975	1.451550
C	-2.287457	-0.310645	0.379447
C	-2.987015	-1.336261	-0.464835
C	-1.790051	-1.745615	0.357093
C	-2.929579	0.148506	1.666822
C	-1.509155	0.782949	-0.310382
C	-4.322936	-1.865618	-0.126168
C	-0.531307	-2.109185	-0.327234
C	-5.402147	-1.859890	-0.911433
C	-6.700877	-2.440179	-0.436668
C	-5.441975	-1.289902	-2.296987
C	1.610701	-3.007767	0.027251
C	2.436301	-1.771216	-0.197405
C	2.400132	-0.730343	0.724951
C	3.247422	-1.660973	-1.316802
C	3.169240	0.400414	0.518092
C	4.029772	-0.530808	-1.505985
C	3.995918	0.508112	-0.592586
C	2.624298	2.615042	1.089542
C	1.819237	2.809207	-0.026848
C	2.937481	3.683841	1.921505
C	1.336301	4.080901	-0.302764
C	2.443706	4.944748	1.633647
C	1.643835	5.153566	0.518388
H	-2.767996	-1.253835	-1.523948
H	-1.982170	-2.308096	1.264885
H	-3.461666	-0.647887	2.185294
H	-3.647837	0.946150	1.469812
H	-2.175123	0.541024	2.350470
H	-1.060856	0.459054	-1.246918
H	-0.711625	1.160832	0.332871
H	-2.173018	1.620822	-0.531078
H	-4.426995	-2.305777	0.861665
H	-7.041318	-3.240406	-1.098830
H	-7.490207	-1.683933	-0.431640
H	-6.623736	-2.849870	0.570018
H	-4.491923	-0.875488	-2.626033
H	-6.185719	-0.491294	-2.359852
H	-5.742748	-2.050704	-3.021598
H	1.550590	-3.597373	-0.890644
H	2.063636	-3.633113	0.798174
H	1.768619	-0.785351	1.603060
H	3.259201	-2.454387	-2.053289
H	4.662280	-0.452922	-2.380192
H	4.596011	1.396617	-0.740399
H	1.564861	1.984565	-0.679516
H	3.564399	3.517369	2.787689
H	0.709636	4.225759	-1.173028
H	2.692168	5.772301	2.285116
H	1.264497	6.141094	0.294042

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	1.421496
O1	C10	1.341666
O2	C10	1.201217
O3	C21	1.362434
O3	C18	1.367783
C4	C7	1.510124
C4	C8	1.509161
C4	C6	1.518898
C4	C5	1.501360
C5	C9	1.476347
C5	C6	1.508595
C5	H27	1.084658
C6	H28	1.085072
C6	C10	1.478149
C7	H31	1.091169
C7	H30	1.091304
C7	H29	1.089115
C8	H33	1.092073
C8	H34	1.091537
C8	H32	1.087649
C9	H35	1.086454
C9	C11	1.334680
C11	C13	1.498744
C11	C12	1.499612
C12	H37	1.093149
C12	H36	1.093033
C12	H38	1.089594
C13	H39	1.087478
C13	H40	1.093107
C13	H41	1.092861
C14	C15	1.503710
C14	H43	1.091114
C14	H42	1.092602
C15	C16	1.391210
C15	C17	1.386766
C16	C18	1.383087
C16	H44	1.083010
C17	H45	1.082616
C17	C19	1.387492
C18	C20	1.388741
C19	C20	1.383762
C19	H46	1.081837
C20	H47	1.082313
C21	C23	1.390172
C21	C22	1.390018
C22	H48	1.081997
C22	C24	1.388007
C23	H49	1.082134
C23	C25	1.384400
C24	H50	1.082152
C24	C26	1.385452
C25	H51	1.082123
C25	C26	1.388237
C26	H52	1.081406

Total SCF energy

	Value	Units
Total Energy	-1117.84716299	Eh
Nuclear Repulsion	2255.53773760	Eh
Electronic Energy	-3373.38490059	Eh
One Electron Energy	-5999.79627698	Eh
Two Electron Energy	2626.41137639	Eh
Potential Energy	-2230.71037647	Eh
Kinetic Energy	1112.86321348	Eh
Virial Ratio	2.00447849
Dispersion correction	-0.025312871	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.33832	31.01866	-0.31966
y	-0.95666	0.94855	-0.00812
z	-3.99611	4.06898	0.07287
μ [Debye]			0.83361

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84716299	Eh
Final Single Point Energy	-1117.87247586
Nuclear Repulsion	2255.5377376	Eh
Dispersion correction	-0.025312871	Eh

Report data

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