pencycuron_CONF2_water

Title:	pencycuron_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396708
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_water
Cl	1.755180	4.975068	-0.645902
O	-0.596807	-2.744012	-0.934031
N	-1.513151	-0.947357	0.115267
N	0.713727	-1.480248	0.428492
C	-2.843528	-1.242417	-0.410670
C	-3.608954	-0.001593	-0.943457
C	-3.776373	-1.884699	0.631345
C	-4.926364	0.043117	-0.164162
C	-5.168388	-1.411504	0.231402
C	-1.392361	0.133005	1.071046
C	-0.477461	-1.781815	-0.178556
C	-0.589436	1.326141	0.601156
C	-0.146485	2.246215	1.547607
C	-0.286835	1.549673	-0.736718
C	1.959394	-2.079850	0.219513
C	0.569406	3.372049	1.175257
C	0.432807	2.670735	-1.127432
C	0.852928	3.574497	-0.166869
C	2.155583	-3.370569	-0.274593
C	3.077852	-1.322496	0.583344
C	3.445902	-3.868402	-0.407068
C	4.356458	-1.835450	0.455620
C	4.552888	-3.114766	-0.048107
H	-2.707917	-1.936559	-1.234514
H	-3.803317	-0.134446	-2.008568
H	-3.040231	0.923956	-0.850286
H	-3.540636	-1.509278	1.631400
H	-3.668852	-2.969727	0.659994
H	-5.743530	0.477129	-0.741083
H	-4.809748	0.649026	0.738708
H	-5.901027	-1.523190	1.031546
H	-5.533016	-1.981082	-0.628029
H	-0.990210	-0.228408	2.023022
H	-2.399216	0.474465	1.316492
H	0.776547	-0.618111	0.947595
H	-0.359987	2.083174	2.597318
H	-0.603964	0.846822	-1.496471
H	0.905592	4.076011	1.924264
H	0.662011	2.828812	-2.172543
H	1.323832	-3.998678	-0.546186
H	2.940399	-0.319145	0.970723
H	3.577774	-4.870592	-0.794338
H	5.202301	-1.227009	0.748132
H	5.551177	-3.517575	-0.154462

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	1.733531
O2	C11	1.229150
N3	C11	1.362096
N3	C5	1.460676
N3	C10	1.447510
N4	C15	1.398171
N4	H35	1.008313
N4	C11	1.370540
C5	H24	1.085791
C5	C7	1.539000
C5	C6	1.552219
C6	C8	1.531296
C6	H26	1.090306
C6	H25	1.090820
C7	H27	1.093903
C7	H28	1.090719
C7	C9	1.523671
C8	H30	1.093572
C8	H29	1.090397
C8	C9	1.526751
C9	H31	1.090626
C9	H32	1.093615
C10	H33	1.094807
C10	C12	1.512964
C10	H34	1.091144
C12	C14	1.389763
C12	C13	1.392304
C13	H36	1.083540
C13	C16	1.385152
C14	C17	1.388280
C14	H37	1.082495
C15	C20	1.398895
C15	C19	1.395918
C16	H38	1.081478
C16	C18	1.386605
C17	H39	1.081564
C17	C18	1.384185
C19	C21	1.389356
C19	H40	1.077076
C20	C22	1.383571
C20	H41	1.084283
C21	C23	1.386448
C21	H42	1.082475
C22	H43	1.082226
C22	C23	1.388875
C23	H44	1.081734

Solvation input


CPCM Dielectric	-0.03669875Eh
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	-1381.72845589	Eh
Nuclear Repulsion	2001.95529511	Eh
Electronic Energy	-3383.68375100	Eh
One Electron Energy	-5863.25230221	Eh
Two Electron Energy	2479.56855121	Eh
Potential Energy	-2758.58562406	Eh
Kinetic Energy	1376.85716817	Eh
Virial Ratio	2.00353798
Dispersion correction	-0.022295298	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.01364	21.98539	-1.02826
y	-18.53800	19.85789	1.31989
z	4.65800	-2.88093	1.77708
μ [Debye]			6.20398

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1381.72845589	Eh
Final Single Point Energy	-1381.75075119
CPCM Dielectric	-0.03669875	Eh
Nuclear Repulsion	2001.95529511	Eh
Dispersion correction	-0.022295298	Eh

Report data

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