pencycuron_CONF4_water

Title:	pencycuron_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396704
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_CONF4_water
Cl	-0.517239	5.815836	1.289239
O	1.605116	-0.792835	-1.729135
N	-0.576698	-0.399184	-1.229152
N	0.570674	-2.156880	-0.242606
C	-1.777437	-0.571216	-0.409211
C	-1.630852	-0.236065	1.087949
C	-2.486600	-1.955249	-0.473435
C	-2.753127	-1.033262	1.744605
C	-2.739203	-2.359556	0.984640
C	-0.572549	0.805247	-2.048698
C	0.592119	-1.090656	-1.097605
C	-0.543099	2.070078	-1.228580
C	0.532363	2.355881	-0.390114
C	-1.605705	2.964327	-1.274397
C	1.592863	-3.055685	0.071344
C	0.546907	3.503601	0.385274
C	-1.607860	4.122159	-0.507713
C	-0.528033	4.378707	0.318874
C	1.289052	-3.995514	1.063596
C	2.855246	-3.096941	-0.523247
C	2.215039	-4.944431	1.454444
C	3.775665	-4.056262	-0.118341
C	3.472777	-4.983351	0.865845
H	-2.481610	0.150235	-0.821079
H	-1.700970	0.837582	1.264389
H	-0.663923	-0.557986	1.481844
H	-1.927529	-2.704079	-1.034853
H	-3.434919	-1.836139	-0.997539
H	-3.710157	-0.526277	1.594843
H	-2.613208	-1.154859	2.819046
H	-1.928853	-2.990626	1.364327
H	-3.659075	-2.931840	1.104177
H	-1.469452	0.798532	-2.669984
H	0.274859	0.776335	-2.728809
H	-0.274120	-2.332882	0.274272
H	1.376703	1.679821	-0.335601
H	-2.453345	2.758118	-1.916732
H	1.387587	3.713366	1.032632
H	-2.444299	4.806269	-0.555577
H	0.311704	-3.979095	1.533214
H	3.133515	-2.400459	-1.295343
H	1.948065	-5.656245	2.224525
H	4.748502	-4.071526	-0.592748
H	4.200350	-5.723953	1.169069

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	1.734089
O2	C11	1.230321
N3	C10	1.456821
N3	C5	1.464129
N3	C11	1.364394
N4	H35	1.005891
N4	C11	1.366864
N4	C15	1.396884
C5	C7	1.556465
C5	H24	1.089030
C5	C6	1.541201
C6	H25	1.090305
C6	H26	1.092583
C6	C8	1.525196
C7	H27	1.090182
C7	H28	1.090037
C7	C9	1.534032
C8	H30	1.090315
C8	H29	1.093329
C8	C9	1.528658
C9	H32	1.089937
C9	H31	1.095025
C10	H33	1.091090
C10	C12	1.507733
C10	H34	1.086962
C12	C14	1.389573
C12	C13	1.393315
C13	H36	1.083023
C13	C16	1.385171
C14	H37	1.083333
C14	C17	1.388663
C15	C19	1.400051
C15	C20	1.396013
C16	C18	1.387702
C16	H38	1.081581
C17	C18	1.383868
C17	H39	1.081632
C19	C21	1.382265
C19	H40	1.084444
C20	H41	1.076407
C20	C22	1.389754
C21	H42	1.082118
C21	C23	1.389197
C22	C23	1.385589
C22	H43	1.082454
C23	H44	1.081572

Solvation input


CPCM Dielectric	-0.03420896Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1381.72570844	Eh
Nuclear Repulsion	2002.82801761	Eh
Electronic Energy	-3384.55372606	Eh
One Electron Energy	-5865.14324735	Eh
Two Electron Energy	2480.58952130	Eh
Potential Energy	-2758.57755092	Eh
Kinetic Energy	1376.85184248	Eh
Virial Ratio	2.00353986
Dispersion correction	-0.023226369	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.14454	7.60321	-2.54134
y	-27.96546	27.02258	-0.94288
z	1.01302	-0.31285	0.70017
μ [Debye]			7.11597

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1381.72570844	Eh
Final Single Point Energy	-1381.74893481
CPCM Dielectric	-0.03420896	Eh
Nuclear Repulsion	2002.82801761	Eh
Dispersion correction	-0.023226369	Eh

Report data

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