pencycuron_CONF15_water

Title:	pencycuron_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396711
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_CONF15_water
Cl	1.677751	5.012026	1.399071
O	-0.960816	-2.420499	0.299001
N	-1.526612	-0.536125	-0.833616
N	0.683162	-1.218188	-0.709163
C	-2.940563	-0.656103	-0.468941
C	-3.272426	-0.724592	1.046730
C	-3.679760	-1.841220	-1.118061
C	-4.152600	-1.964529	1.223657
C	-4.811439	-2.146887	-0.142716
C	-1.114661	0.610959	-1.621495
C	-0.628615	-1.444573	-0.369996
C	-0.413650	1.699970	-0.840512
C	0.559066	2.475148	-1.463627
C	-0.726464	1.965808	0.488672
C	1.778710	-2.001464	-0.328988
C	1.205264	3.498844	-0.786623
C	-0.089615	2.983889	1.181390
C	0.872986	3.743055	0.535578
C	1.729987	-3.388575	-0.186024
C	2.998979	-1.346569	-0.150113
C	2.879099	-4.087313	0.157841
C	4.141601	-2.056872	0.178807
C	4.088467	-3.434030	0.346023
H	-3.393426	0.256742	-0.851511
H	-3.832267	0.171253	1.321168
H	-2.387261	-0.740968	1.680578
H	-3.024052	-2.707829	-1.209261
H	-4.029438	-1.594133	-2.121478
H	-4.874347	-1.854723	2.033721
H	-3.538338	-2.837868	1.453452
H	-5.237056	-3.140738	-0.286785
H	-5.623735	-1.424834	-0.266220
H	-2.009210	1.026411	-2.085531
H	-0.487850	0.296404	-2.460518
H	0.942709	-0.304315	-1.048049
H	0.825371	2.277766	-2.495130
H	-1.470819	1.375532	1.006943
H	1.962154	4.088981	-1.285088
H	-0.342727	3.177182	2.214991
H	0.815439	-3.933895	-0.357498
H	3.049061	-0.269923	-0.267661
H	2.822336	-5.162578	0.267809
H	5.075256	-1.526103	0.312257
H	4.977650	-3.990184	0.611007

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	1.733077
O2	C11	1.228961
N3	C5	1.465142
N3	C10	1.451296
N3	C11	1.358904
N4	H35	1.008649
N4	C15	1.399385
N4	C11	1.373697
C5	C6	1.553088
C5	H24	1.088453
C5	C7	1.540218
C6	H26	1.088829
C6	H25	1.091456
C6	C8	1.530834
C7	H27	1.090542
C7	H28	1.090950
C7	C9	1.524935
C8	H30	1.092174
C8	H29	1.090495
C8	C9	1.527841
C9	H32	1.093818
C9	H31	1.090709
C10	C12	1.512381
C10	H34	1.093525
C10	H33	1.090022
C12	C13	1.391168
C12	C14	1.391134
C13	H36	1.083456
C13	C16	1.387033
C14	H37	1.082171
C14	C17	1.386335
C15	C20	1.396403
C15	C19	1.395310
C16	H38	1.081486
C16	C18	1.385014
C17	C18	1.385643
C17	H39	1.081554
C19	H40	1.078506
C19	C21	1.388141
C20	C22	1.385028
C20	H41	1.084201
C21	C23	1.387358
C21	H42	1.082363
C22	C23	1.388290
C22	H43	1.082237
C23	H44	1.081744

Solvation input


CPCM Dielectric	-0.03722851Eh
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	-1381.72708690	Eh
Nuclear Repulsion	2005.85678635	Eh
Electronic Energy	-3387.58387325	Eh
One Electron Energy	-5871.67745168	Eh
Two Electron Energy	2484.09357843	Eh
Potential Energy	-2758.58356639	Eh
Kinetic Energy	1376.85647949	Eh
Virial Ratio	2.00353748
Dispersion correction	-0.022445554	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.46114	20.02871	-0.43243
y	-22.54909	24.08426	1.53517
z	-5.53734	3.78566	-1.75168
μ [Debye]			6.02150

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1381.7270869	Eh
Final Single Point Energy	-1381.74953246
CPCM Dielectric	-0.03722851	Eh
Nuclear Repulsion	2005.85678635	Eh
Dispersion correction	-0.022445554	Eh

Report data

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