pencycuron_CONF76_water

Title:	pencycuron_CONF76_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396693
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_CONF76_water
Cl	0.163402	5.579372	-0.760435
O	-0.538595	-2.079331	-0.882598
N	-0.989806	-0.786290	0.931743
N	1.009475	-1.952348	0.771848
C	-2.332768	-0.481363	0.434684
C	-3.290977	-1.683160	0.358617
C	-2.429166	0.238464	-0.938368
C	-4.287972	-1.281536	-0.724501
C	-3.416407	-0.586569	-1.769318
C	-0.466646	0.200900	1.871958
C	-0.191056	-1.616345	0.199160
C	-0.285897	1.557136	1.235768
C	-1.093410	2.625661	1.603826
C	0.668472	1.755308	0.240455
C	2.031816	-2.718883	0.208935
C	-0.962799	3.869015	0.998719
C	0.813610	2.986839	-0.375912
C	-0.008975	4.035745	0.009899
C	2.942251	-3.301085	1.095848
C	2.229288	-2.889006	-1.162904
C	4.016086	-4.038733	0.627950
C	3.305503	-3.639146	-1.617412
C	4.204830	-4.219738	-0.735543
H	-2.745349	0.193070	1.185457
H	-3.761406	-1.876286	1.323541
H	-2.773448	-2.595985	0.065383
H	-1.461749	0.351734	-1.425451
H	-2.817091	1.247145	-0.783752
H	-5.020733	-0.576369	-0.321854
H	-4.843140	-2.131291	-1.123808
H	-2.884280	-1.335261	-2.360455
H	-3.991942	0.023608	-2.466417
H	0.475748	-0.125216	2.305298
H	-1.162902	0.278827	2.707584
H	1.120835	-1.783549	1.759177
H	-1.843153	2.492481	2.374249
H	1.315171	0.942210	-0.066380
H	-1.602019	4.689309	1.296072
H	1.559486	3.125506	-1.146767
H	2.805942	-3.172106	2.163557
H	1.567781	-2.437068	-1.883854
H	4.706900	-4.474915	1.337753
H	3.440414	-3.760076	-2.684615
H	5.041638	-4.797850	-1.103722

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	1.733757
O2	C11	1.226923
N3	C5	1.464102
N3	C10	1.460221
N3	C11	1.365163
N4	C11	1.371913
N4	H35	1.007826
N4	C15	1.396291
C5	C6	1.538917
C5	C7	1.553292
C5	H24	1.090295
C6	H26	1.089528
C6	H25	1.090724
C6	C8	1.525924
C7	H27	1.089025
C7	H28	1.091709
C7	C9	1.531601
C8	H29	1.093766
C8	C9	1.527824
C8	H30	1.090753
C9	H32	1.090644
C9	H31	1.092310
C10	C12	1.508902
C10	H34	1.090466
C10	H33	1.087309
C12	C14	1.393105
C12	C13	1.388989
C13	H36	1.083237
C13	C16	1.388936
C14	C17	1.384789
C14	H37	1.083280
C15	C19	1.398022
C15	C20	1.396381
C16	H38	1.081621
C16	C18	1.383960
C17	H39	1.081562
C17	C18	1.387696
C19	C21	1.384260
C19	H40	1.084075
C20	H41	1.077779
C20	C22	1.388354
C21	H42	1.082266
C21	C23	1.388344
C22	H43	1.082473
C22	C23	1.386928
C23	H44	1.081673

Solvation input


CPCM Dielectric	-0.03799419Eh
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	-1381.72558667	Eh
Nuclear Repulsion	2003.81630700	Eh
Electronic Energy	-3385.54189367	Eh
One Electron Energy	-5867.87264718	Eh
Two Electron Energy	2482.33075351	Eh
Potential Energy	-2758.58210660	Eh
Kinetic Energy	1376.85651994	Eh
Virial Ratio	2.00353636
Dispersion correction	-0.022881260	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.40751	12.44352	0.03601
y	-22.28411	22.70418	0.42008
z	1.94579	0.57504	2.52083
μ [Debye]			6.49645

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1381.72558667	Eh
Final Single Point Energy	-1381.74846793
CPCM Dielectric	-0.03799419	Eh
Nuclear Repulsion	2003.816307	Eh
Dispersion correction	-0.022881260	Eh

Report data

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