Phenothrin_RS_CONF146_gas

Title:	Phenothrin_RS_CONF146_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410339
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_CONF146_gas
O	-1.919963	2.093692	-0.325338
O	-2.985383	0.484968	-1.455727
O	3.014631	0.616035	0.702555
C	-4.962601	0.342836	0.911649
C	-3.785536	-0.445991	1.373371
C	-3.588733	0.967765	0.813749
C	-5.848059	0.935986	1.984255
C	-5.735121	-0.070599	-0.317419
C	-3.286850	-1.641803	0.650405
C	-2.841428	1.125430	-0.449149
C	-2.024266	-2.068714	0.674083
C	-1.597965	-3.291150	-0.078958
C	-0.926718	-1.361059	1.406374
C	-1.008868	2.259298	-1.410736
C	0.094670	1.240537	-1.349731
C	1.096997	1.381426	-0.397839
C	0.114915	0.148241	-2.208568
C	2.107164	0.436662	-0.297488
C	1.132649	-0.787954	-2.107741
C	2.130194	-0.658495	-1.153735
C	4.296312	0.170594	0.554449
C	4.855573	-0.537295	1.607560
C	5.046521	0.457543	-0.579698
C	6.174437	-0.957841	1.525901
C	6.360110	0.022354	-0.652670
C	6.930293	-0.685806	0.395862
H	-3.650827	-0.483718	2.451565
H	-3.364430	1.730231	1.550853
H	-5.280317	1.228382	2.868773
H	-6.602788	0.213936	2.301120
H	-6.368138	1.822094	1.616081
H	-5.117397	-0.513575	-1.091804
H	-6.242040	0.791239	-0.754595
H	-6.503254	-0.793993	-0.035983
H	-4.011662	-2.204736	0.071723
H	-0.834211	-3.035373	-0.817758
H	-2.429259	-3.762167	-0.601968
H	-1.153101	-4.033760	0.588302
H	-0.143249	-1.054025	0.709632
H	-0.453147	-2.024477	2.134699
H	-1.265750	-0.471128	1.932562
H	-0.608449	3.265727	-1.287882
H	-1.529196	2.215112	-2.368768
H	1.095592	2.224770	0.282612
H	-0.672223	0.021796	-2.938792
H	1.145636	-1.641538	-2.772742
H	2.909801	-1.405128	-1.077670
H	4.257572	-0.748716	2.484215
H	4.610440	1.018057	-1.396769
H	6.608977	-1.507682	2.350248
H	6.944086	0.246698	-1.535546
H	7.956972	-1.019854	0.332798

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	1.426747
O1	C10	1.342370
O2	C10	1.201713
O3	C18	1.362262
O3	C21	1.364939
C4	C6	1.512493
C4	C7	1.512067
C4	C5	1.490274
C4	C8	1.509412
C5	H27	1.087231
C5	C9	1.483689
C5	C6	1.533171
C6	H28	1.083969
C6	C10	1.475884
C7	H30	1.091501
C7	H29	1.090962
C7	H31	1.091431
C8	H32	1.085119
C8	H34	1.092032
C8	H33	1.091263
C9	C11	1.333016
C9	H35	1.084951
C11	C13	1.497210
C11	C12	1.497716
C12	H36	1.092963
C12	H38	1.092982
C12	H37	1.089241
C13	H41	1.088023
C13	H39	1.092494
C13	H40	1.093092
C14	H43	1.091109
C14	C15	1.503127
C14	H42	1.090104
C15	C17	1.389648
C15	C16	1.389463
C16	C18	1.386754
C16	H44	1.083626
C17	H45	1.081111
C17	C19	1.386510
C18	C20	1.390345
C19	C20	1.386356
C19	H46	1.082128
C20	H47	1.082143
C21	C23	1.389764
C21	C22	1.386695
C22	C24	1.386697
C22	H48	1.082048
C23	H49	1.082565
C23	C25	1.385724
C24	H50	1.081988
C24	C26	1.386474
C25	H51	1.082048
C25	C26	1.387811
C26	H52	1.081497

Total SCF energy

	Value	Units
Total Energy	-1117.84415052	Eh
Nuclear Repulsion	2283.53016406	Eh
Electronic Energy	-3401.37431458	Eh
One Electron Energy	-6056.08421044	Eh
Two Electron Energy	2654.70989586	Eh
Potential Energy	-2230.71073654	Eh
Kinetic Energy	1112.86658602	Eh
Virial Ratio	2.00447274
Dispersion correction	-0.027667832	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.84885	20.35143	0.50258
y	-9.60014	9.59252	-0.00762
z	4.77358	-4.59539	0.17819
μ [Debye]			1.35551

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84415052	Eh
Final Single Point Energy	-1117.87181836
Nuclear Repulsion	2283.53016406	Eh
Dispersion correction	-0.027667832	Eh

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