benzofenap_CONF54_gas

Title:	benzofenap_CONF54_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377407
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H20Cl2N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
benzofenap_CONF54_gas
Cl	-0.759183	1.815592	-3.198350
Cl	-3.797601	3.909497	0.755252
O	3.327036	-1.428451	-0.105104
O	0.411057	-0.653989	-1.570497
O	1.518157	-1.338320	1.857534
N	4.126490	0.665483	0.143944
N	3.822622	1.972922	0.034976
C	2.035222	0.710459	-0.526463
C	3.103990	-0.123748	-0.189144
C	2.574191	2.021370	-0.345629
C	0.702019	0.364555	-0.976694
C	-0.390242	1.320355	-0.594069
C	1.930884	3.341010	-0.600848
C	2.276064	-2.360688	-0.138932
C	5.417929	0.249954	0.625520
C	-1.181336	1.978485	-1.527061
C	-2.246451	2.801554	-1.157942
C	-0.662188	1.484113	0.756029
C	1.285404	-2.152614	0.996806
C	0.061506	-2.986893	1.009959
C	-2.488632	2.916194	0.212320
C	-1.718009	2.275506	1.166147
C	-3.104223	3.535953	-2.141691
C	-0.282313	-3.841321	-0.036157
C	-0.785908	-2.909034	2.113652
C	-2.293005	-4.514805	1.120944
C	-1.440833	-4.593943	0.022722
C	-1.942216	-3.663725	2.166207
C	-3.568922	-5.300559	1.156153
H	2.682535	4.124901	-0.529919
H	1.485240	3.385048	-1.594799
H	1.143021	3.559926	0.119832
H	1.772331	-2.344630	-1.105145
H	2.749484	-3.338232	-0.016990
H	5.326204	-0.317611	1.550673
H	5.939432	-0.358780	-0.111694
H	5.994191	1.149727	0.814603
H	-0.042655	0.981352	1.487989
H	-1.940921	2.398024	2.216511
H	-3.046250	4.612560	-1.979083
H	-2.813348	3.335892	-3.167492
H	-4.150268	3.250918	-2.027436
H	0.338459	-3.920712	-0.918390
H	-0.529210	-2.251949	2.933564
H	-1.692778	-5.246644	-0.804136
H	-2.587683	-3.589111	3.032769
H	-4.337745	-4.813790	0.552996
H	-3.433389	-6.305494	0.756747
H	-3.958573	-5.392230	2.168961

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C16	1.731460
Cl2	C21	1.730557
O3	C14	1.405259
O3	C9	1.326296
O4	C11	1.214369
O5	C19	1.207519
N6	C15	1.439581
N6	N7	1.346702
N6	C9	1.333919
N7	C10	1.306058
C8	C10	1.428872
C8	C11	1.449064
C8	C9	1.397122
C10	C13	1.490111
C11	C12	1.500996
C12	C18	1.386916
C12	C16	1.389042
C13	H30	1.088345
C13	H31	1.090173
C13	H32	1.089969
C14	H33	1.089758
C14	H34	1.092972
C14	C19	1.521382
C15	H37	1.085091
C15	H35	1.089244
C15	H36	1.089039
C16	C17	1.395766
C17	C21	1.396213
C17	C23	1.497624
C18	C22	1.381759
C18	H38	1.082754
C19	C20	1.481256
C20	C24	1.393778
C20	C25	1.393668
C21	C22	1.383520
C22	H39	1.080724
C23	H40	1.090360
C23	H42	1.090188
C23	H41	1.084850
C24	H43	1.081663
C24	C27	1.382778
C25	C28	1.381799
C25	H44	1.081624
C26	C29	1.498871
C26	C27	1.392319
C26	C28	1.392826
C27	H45	1.083139
C28	H46	1.083109
C29	H49	1.089042
C29	H47	1.091710
C29	H48	1.089857

Total SCF energy

	Value	Units
Total Energy	-2106.06704058	Eh
Nuclear Repulsion	3101.17453452	Eh
Electronic Energy	-5207.24157509	Eh
One Electron Energy	-9053.80672227	Eh
Two Electron Energy	3846.56514718	Eh
Potential Energy	-4205.84616817	Eh
Kinetic Energy	2099.77912759	Eh
Virial Ratio	2.00299456
Dispersion correction	-0.028408680	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.19859	-5.46433	-0.26574
y	-20.38118	18.98301	-1.39817
z	7.96528	-7.65911	0.30618
μ [Debye]			3.70024

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.06704058	Eh
Final Single Point Energy	-2106.09544926
Nuclear Repulsion	3101.17453452	Eh
Dispersion correction	-0.028408680	Eh

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