pencycuron_CONF16_water

Title:	pencycuron_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396710
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_CONF16_water
Cl	0.002877	6.026381	1.096393
O	1.365318	-0.681070	-1.458299
N	-0.636355	-0.561395	-0.402317
N	0.738019	-2.412332	-0.126613
C	-1.665709	-1.145032	0.460912
C	-2.637655	-2.072699	-0.305989
C	-2.572916	-0.105979	1.165837
C	-4.024799	-1.766887	0.255108
C	-3.959039	-0.271089	0.547966
C	-1.022443	0.564921	-1.234216
C	0.534747	-1.190136	-0.707318
C	-0.739117	1.922983	-0.639695
C	-1.652002	2.955734	-0.833013
C	0.415896	2.188606	0.088813
C	1.888492	-3.204315	-0.159225
C	-1.432834	4.221624	-0.311232
C	0.650605	3.447738	0.621043
C	-0.278665	4.455163	0.418204
C	1.741464	-4.523568	0.282982
C	3.154848	-2.766912	-0.552017
C	2.825098	-5.382146	0.331791
C	4.231880	-3.642652	-0.503361
C	4.083550	-4.949517	-0.065317
H	-1.154573	-1.693820	1.250639
H	-2.358685	-3.124065	-0.218822
H	-2.610308	-1.822544	-1.369622
H	-2.189504	0.911570	1.122744
H	-2.622159	-0.369024	2.223782
H	-4.192971	-2.318936	1.183590
H	-4.823741	-2.039949	-0.434977
H	-4.041078	0.297613	-0.382798
H	-4.754270	0.075446	1.208733
H	-2.089290	0.488651	-1.450555
H	-0.528513	0.487328	-2.203053
H	-0.045951	-2.864692	0.315453
H	-2.563852	2.768618	-1.387788
H	1.150212	1.413144	0.261240
H	-2.161002	5.006986	-0.462362
H	1.550956	3.635964	1.190131
H	0.764542	-4.876547	0.593686
H	3.318842	-1.756353	-0.886427
H	2.680929	-6.395947	0.682001
H	5.205583	-3.284100	-0.811667
H	4.932642	-5.618655	-0.029758

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	1.734339
O2	C11	1.230028
N3	C5	1.464707
N3	C10	1.452483
N3	C11	1.363752
N4	C11	1.368320
N4	C15	1.397100
N4	H35	1.007304
C5	C7	1.549056
C5	H24	1.089081
C5	C6	1.547056
C6	C8	1.527259
C6	H26	1.092996
C6	H25	1.091235
C7	H27	1.088241
C7	H28	1.091268
C7	C9	1.526553
C8	C9	1.525615
C8	H29	1.093215
C8	H30	1.090453
C9	H31	1.093835
C9	H32	1.090455
C10	H34	1.090244
C10	C12	1.509325
C10	H33	1.091230
C12	C13	1.391871
C12	C14	1.391163
C13	H36	1.083632
C13	C16	1.386639
C14	H37	1.081801
C14	C17	1.387001
C15	C20	1.396161
C15	C19	1.399140
C16	H38	1.081602
C16	C18	1.385180
C17	H39	1.081629
C17	C18	1.385493
C19	H40	1.084208
C19	C21	1.383402
C20	H41	1.077011
C20	C22	1.388987
C21	H42	1.082231
C21	C23	1.388727
C22	H43	1.082455
C22	C23	1.386283
C23	H44	1.081650

Solvation input


CPCM Dielectric	-0.03806607Eh
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	-1381.72745701	Eh
Nuclear Repulsion	1971.84990859	Eh
Electronic Energy	-3353.57736560	Eh
One Electron Energy	-5803.43187520	Eh
Two Electron Energy	2449.85450960	Eh
Potential Energy	-2758.58207009	Eh
Kinetic Energy	1376.85461308	Eh
Virial Ratio	2.00353911
Dispersion correction	-0.021977344	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.56015	13.01541	-2.54474
y	-28.14627	26.38666	-1.75961
z	-0.83836	1.79050	0.95214
μ [Debye]			8.22792

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1381.72745701	Eh
Final Single Point Energy	-1381.74943435
CPCM Dielectric	-0.03806607	Eh
Nuclear Repulsion	1971.84990859	Eh
Dispersion correction	-0.021977344	Eh

Report data

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