Phenothrin_RR_CONF177_gas

Title:	Phenothrin_RR_CONF177_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417647
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_CONF177_gas
O	0.154299	-1.002723	1.895154
O	-0.309908	-2.586552	0.385476
O	3.731183	1.760200	-0.749891
C	-2.303629	-0.351418	-0.600162
C	-3.041751	-1.466623	0.080639
C	-1.868515	-0.814300	0.778000
C	-2.918016	1.026057	-0.667990
C	-1.476480	-0.684640	-1.818056
C	-4.403284	-1.322974	0.625255
C	-0.619194	-1.581200	0.968260
C	-5.365432	-2.242567	0.530880
C	-6.727037	-2.004450	1.109088
C	-5.164391	-3.566571	-0.160863
C	1.457975	-1.552425	2.071630
C	2.365873	-1.204000	0.925111
C	2.601655	0.133482	0.625452
C	2.968273	-2.196914	0.166065
C	3.432775	0.467712	-0.433819
C	3.818139	-1.852867	-0.874329
C	4.048609	-0.523958	-1.185536
C	2.773629	2.727801	-0.671927
C	3.165419	3.970805	-0.195525
C	1.468197	2.519815	-1.102119
C	2.247721	5.008825	-0.152175
C	0.559762	3.564726	-1.045380
C	0.940624	4.811374	-0.570807
H	-2.808429	-2.447355	-0.320196
H	-2.098918	-0.124949	1.583029
H	-2.138620	1.780530	-0.791403
H	-3.480756	1.288532	0.226599
H	-3.596620	1.103113	-1.519203
H	-1.053446	-1.685466	-1.785182
H	-0.650530	0.020959	-1.934945
H	-2.097187	-0.613065	-2.713145
H	-4.630228	-0.397446	1.145315
H	-6.975625	-2.763385	1.855274
H	-7.497185	-2.065424	0.335706
H	-6.807507	-1.027475	1.584459
H	-4.998514	-3.442931	-1.232757
H	-6.035346	-4.210465	-0.043296
H	-4.306259	-4.110540	0.236515
H	1.410794	-2.633940	2.212882
H	1.820159	-1.106760	2.998531
H	2.134649	0.911721	1.217525
H	2.762419	-3.237074	0.380624
H	4.290098	-2.627200	-1.464129
H	4.700360	-0.246624	-2.003393
H	4.186162	4.117594	0.132024
H	1.162754	1.552667	-1.480543
H	2.558322	5.976666	0.218570
H	-0.455158	3.401498	-1.383897
H	0.225985	5.622105	-0.531589

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	1.425794
O1	C10	1.338678
O2	C10	1.202509
O3	C18	1.363625
O3	C21	1.363539
C4	C7	1.509804
C4	C6	1.517536
C4	C8	1.509463
C4	C5	1.500665
C5	H27	1.084870
C5	C9	1.473436
C5	C6	1.512720
C6	H28	1.084602
C6	C10	1.478221
C7	H30	1.088971
C7	H31	1.091332
C7	H29	1.091750
C8	H33	1.092578
C8	H34	1.091597
C8	H32	1.087056
C9	C11	1.334274
C9	H35	1.085619
C11	C12	1.498330
C11	C13	1.507286
C12	H38	1.089465
C12	H37	1.093145
C12	H36	1.092965
C13	H41	1.090964
C13	H39	1.091677
C13	H40	1.089488
C14	H43	1.090385
C14	C15	1.503391
C14	H42	1.091720
C15	C16	1.390772
C15	C17	1.387413
C16	C18	1.387273
C16	H44	1.083652
C17	C19	1.386744
C17	H45	1.081825
C18	C20	1.388431
C19	C20	1.384184
C19	H46	1.081758
C20	H47	1.081935
C21	C23	1.390135
C21	C22	1.387630
C22	H48	1.082013
C22	C24	1.386194
C23	C25	1.385753
C23	H49	1.082532
C24	H50	1.081962
C24	C26	1.386630
C25	C26	1.387230
C25	H51	1.082266
C26	H52	1.081449

Total SCF energy

	Value	Units
Total Energy	-1117.84594641	Eh
Nuclear Repulsion	2265.75492563	Eh
Electronic Energy	-3383.60087205	Eh
One Electron Energy	-6020.11661797	Eh
Two Electron Energy	2636.51574593	Eh
Potential Energy	-2230.70802558	Eh
Kinetic Energy	1112.86207917	Eh
Virial Ratio	2.00447842
Dispersion correction	-0.025424146	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.06510	31.55827	-0.50683
y	-6.43121	6.76270	0.33149
z	-3.01660	3.21963	0.20302
μ [Debye]			1.62353

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84594641	Eh
Final Single Point Energy	-1117.87137056
Nuclear Repulsion	2265.75492563	Eh
Dispersion correction	-0.025424146	Eh

Report data

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