pencycuron_CONF2_gas

Title:	pencycuron_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396746
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H21ClN2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
pencycuron_CONF2_gas
Cl	1.675863	5.128033	-0.538803
O	-0.649901	-2.792996	-0.851533
N	-1.478059	-0.861469	0.016742
N	0.768227	-1.371340	0.229080
C	-2.815498	-1.195617	-0.451862
C	-3.649137	0.030369	-0.913073
C	-3.686232	-1.913813	0.593506
C	-4.971428	-0.044332	-0.139811
C	-5.110527	-1.522740	0.220768
C	-1.348782	0.158784	1.028934
C	-0.462926	-1.759270	-0.245638
C	-0.583112	1.396313	0.606642
C	-0.135941	2.287035	1.578571
C	-0.313314	1.680199	-0.726502
C	1.977959	-2.066005	0.139637
C	0.552097	3.437920	1.236071
C	0.380045	2.826649	-1.085490
C	0.807588	3.701329	-0.101456
C	2.093796	-3.420031	-0.174693
C	3.135565	-1.337483	0.422386
C	3.348853	-4.009883	-0.198096
C	4.379383	-1.941218	0.396604
C	4.496981	-3.286759	0.083542
H	-2.678835	-1.864328	-1.298128
H	-3.830359	-0.039109	-1.986762
H	-3.134045	0.979850	-0.758691
H	-3.460010	-1.543946	1.599098
H	-3.503723	-2.988272	0.600277
H	-5.816713	0.344501	-0.707851
H	-4.908621	0.547803	0.778149
H	-5.829449	-1.704110	1.020422
H	-5.445629	-2.094146	-0.649409
H	-0.897315	-0.251170	1.939816
H	-2.354306	0.464879	1.327063
H	0.878916	-0.408730	0.502649
H	-0.324898	2.080704	2.625942
H	-0.637779	0.994179	-1.498280
H	0.893332	4.121968	2.000530
H	0.590292	3.032872	-2.125820
H	1.220523	-4.006669	-0.405469
H	3.061283	-0.282256	0.663324
H	3.422642	-5.061031	-0.445316
H	5.259771	-1.352690	0.619120
H	5.467499	-3.763135	0.058812

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	C18	1.726458
O2	C11	1.212707
N3	C11	1.380357
N3	C5	1.456018
N3	C10	1.442970
N4	C15	1.397859
N4	H35	1.006832
N4	C11	1.375349
C5	H24	1.087206
C5	C7	1.538433
C5	C6	1.552647
C6	C8	1.533613
C6	H26	1.091177
C6	H25	1.091090
C7	H27	1.095077
C7	H28	1.089870
C7	C9	1.523315
C8	H30	1.094175
C8	H29	1.090123
C8	C9	1.528089
C9	H31	1.090500
C9	H32	1.093621
C10	H33	1.096171
C10	C12	1.515275
C10	H34	1.092545
C12	C13	1.392118
C12	C14	1.389480
C13	H36	1.084096
C13	C16	1.383922
C14	C17	1.387071
C14	H37	1.082378
C15	C20	1.396690
C15	C19	1.394851
C16	H38	1.081092
C16	C18	1.386953
C17	H39	1.081211
C17	C18	1.384262
C19	C21	1.386954
C19	H40	1.077036
C20	H41	1.084930
C20	C22	1.382839
C21	C23	1.385794
C21	H42	1.082347
C22	C23	1.386477
C22	H43	1.082110
C23	H44	1.081412

Total SCF energy

	Value	Units
Total Energy	-1381.71345070	Eh
Nuclear Repulsion	1996.24501894	Eh
Electronic Energy	-3377.95846964	Eh
One Electron Energy	-5851.65258963	Eh
Two Electron Energy	2473.69411999	Eh
Potential Energy	-2758.61432104	Eh
Kinetic Energy	1376.90087034	Eh
Virial Ratio	2.00349523
Dispersion correction	-0.022121637	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.59269	21.84563	-0.74706
y	-19.44884	20.28682	0.83798
z	4.22809	-3.41956	0.80853
μ [Debye]			3.51654

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1381.7134507	Eh
Final Single Point Energy	-1381.73557234
Nuclear Repulsion	1996.24501894	Eh
Dispersion correction	-0.022121637	Eh

Report data

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