pencycuron_CONF57_water

Title:	pencycuron_CONF57_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396700
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_CONF57_water
Cl	0.828529	5.119372	1.504232
O	-0.678442	-2.964223	-0.029120
N	-1.237662	-0.933645	-0.865666
N	0.984731	-1.507952	-0.578550
C	-2.654739	-1.196246	-0.574992
C	-3.595004	-0.060025	-0.985330
C	-2.981395	-1.442214	0.921073
C	-4.852116	-0.358484	-0.182009
C	-4.294060	-0.689636	1.199450
C	-0.834023	0.239096	-1.613386
C	-0.333654	-1.868984	-0.465500
C	-0.410803	1.435930	-0.791416
C	0.096736	2.552333	-1.453418
C	-0.517961	1.476761	0.592161
C	2.110893	-2.274745	-0.269045
C	0.477529	3.687271	-0.758841
C	-0.140936	2.607454	1.305894
C	0.353404	3.704065	0.623039
C	2.142398	-3.670054	-0.252867
C	3.292539	-1.572383	-0.013756
C	3.331544	-4.329380	0.030493
C	4.472242	-2.242705	0.257798
C	4.501054	-3.630566	0.288622
H	-2.958820	-2.083165	-1.138952
H	-3.768963	-0.016366	-2.060896
H	-3.197895	0.908088	-0.667572
H	-2.177929	-1.088511	1.567970
H	-3.094615	-2.507142	1.114917
H	-5.374579	-1.220752	-0.604597
H	-5.552975	0.476549	-0.174307
H	-4.090185	0.237315	1.739449
H	-4.986768	-1.268744	1.810355
H	-1.656015	0.534768	-2.263720
H	-0.033592	-0.026666	-2.308231
H	1.193389	-0.530691	-0.719118
H	0.195935	2.539172	-2.532360
H	-0.897654	0.623738	1.139054
H	0.867915	4.545315	-1.288977
H	-0.233280	2.622747	2.383374
H	1.262535	-4.251609	-0.473803
H	3.282899	-0.488481	-0.028701
H	3.336744	-5.411730	0.037852
H	5.371898	-1.672972	0.450891
H	5.420708	-4.157301	0.505279

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	1.733591
O2	C11	1.228354
N3	C5	1.470224
N3	C11	1.360964
N3	C10	1.448217
N4	H35	1.009127
N4	C15	1.397142
N4	C11	1.371592
C5	H24	1.094140
C5	C7	1.550940
C5	C6	1.530841
C6	C8	1.521425
C6	H26	1.093576
C6	H25	1.090417
C7	H28	1.088332
C7	H27	1.090477
C7	C9	1.538492
C8	H30	1.090203
C8	H29	1.093185
C8	C9	1.526276
C9	H32	1.090145
C9	H31	1.091972
C10	H33	1.089049
C10	C12	1.512336
C10	H34	1.092762
C12	C14	1.388321
C12	C13	1.393628
C13	H36	1.083573
C13	C16	1.384025
C14	H37	1.082085
C14	C17	1.389255
C15	C19	1.395758
C15	C20	1.398132
C16	H38	1.081520
C16	C18	1.387545
C17	H39	1.081538
C17	C18	1.383191
C19	C21	1.388910
C19	H40	1.077580
C20	C22	1.383753
C20	H41	1.084048
C21	H42	1.082388
C21	C23	1.386624
C22	H43	1.082248
C22	C23	1.388502
C23	H44	1.081736

Solvation input


CPCM Dielectric	-0.03714190Eh
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	-1381.72594529	Eh
Nuclear Repulsion	2000.59144826	Eh
Electronic Energy	-3382.31739355	Eh
One Electron Energy	-5860.59385334	Eh
Two Electron Energy	2478.27645979	Eh
Potential Energy	-2758.58110314	Eh
Kinetic Energy	1376.85515785	Eh
Virial Ratio	2.00353762
Dispersion correction	-0.022386556	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.14211	16.79881	-0.34330
y	-18.17727	19.79752	1.62025
z	-5.51055	4.05913	-1.45141
μ [Debye]			5.59753

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1381.72594529	Eh
Final Single Point Energy	-1381.74833185
CPCM Dielectric	-0.0371419	Eh
Nuclear Repulsion	2000.59144826	Eh
Dispersion correction	-0.022386556	Eh

Report data

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