pencycuron_CONF59_water

Title:	pencycuron_CONF59_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396699
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_CONF59_water
Cl	0.741059	5.367090	-0.683388
O	-0.569578	-2.901945	-0.501884
N	-1.219578	-1.038012	0.606129
N	1.027982	-1.584592	0.445211
C	-2.600596	-1.259359	0.151102
C	-2.803862	-1.210785	-1.387484
C	-3.612450	-0.251605	0.705079
C	-4.081318	-0.388315	-1.620580
C	-4.778958	-0.380698	-0.263970
C	-0.904046	0.015857	1.546895
C	-0.274003	-1.898650	0.143365
C	-0.493739	1.341336	0.945851
C	-0.413515	1.557148	-0.423128
C	-0.181259	2.393992	1.804414
C	2.161436	-2.340939	0.133518
C	-0.036084	2.793537	-0.932684
C	0.197174	3.632176	1.314905
C	0.266261	3.821188	-0.058154
C	2.166355	-3.732523	0.024423
C	3.366819	-1.650100	-0.011718
C	3.351238	-4.398978	-0.255906
C	4.544905	-2.328816	-0.274377
C	4.545333	-3.710344	-0.411307
H	-2.911229	-2.247548	0.501550
H	-2.917885	-2.219606	-1.781851
H	-1.945639	-0.770508	-1.896275
H	-3.226628	0.770174	0.647164
H	-3.882741	-0.449151	1.743216
H	-4.700961	-0.793826	-2.420740
H	-3.826131	0.636349	-1.900136
H	-5.505374	0.425170	-0.156482
H	-5.308180	-1.323145	-0.097947
H	-0.125960	-0.327956	2.232503
H	-1.766105	0.174163	2.193553
H	1.234655	-0.633361	0.711593
H	-0.642953	0.761890	-1.119901
H	-0.233628	2.247102	2.876889
H	0.019738	2.942674	-2.002497
H	0.435997	4.437646	1.996016
H	1.265216	-4.306509	0.169307
H	3.377215	-0.570355	0.082360
H	3.334080	-5.477754	-0.342454
H	5.465216	-1.769666	-0.382242
H	5.462636	-4.241830	-0.626640

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	1.733829
O2	C11	1.228947
N3	C5	1.470801
N3	C11	1.359765
N3	C10	1.447495
N4	H35	1.009214
N4	C15	1.397831
N4	C11	1.372920
C5	H24	1.093537
C5	C6	1.552715
C5	C7	1.531766
C6	C8	1.537103
C6	H26	1.090531
C6	H25	1.089149
C7	H27	1.093730
C7	C9	1.521993
C7	H28	1.090784
C8	H30	1.092341
C8	C9	1.525500
C8	H29	1.090253
C9	H31	1.090256
C9	H32	1.093547
C10	C12	1.512118
C10	H34	1.089208
C10	H33	1.092558
C12	C13	1.388205
C12	C14	1.393865
C13	H36	1.081929
C13	C16	1.389518
C14	H37	1.083754
C14	C17	1.384171
C15	C19	1.395862
C15	C20	1.396889
C16	C18	1.382853
C16	H38	1.081600
C17	H39	1.081541
C17	C18	1.387728
C19	C21	1.388054
C19	H40	1.078194
C20	C22	1.384750
C20	H41	1.083886
C21	C23	1.387166
C21	H42	1.082378
C22	C23	1.388297
C22	H43	1.082246
C23	H44	1.081800

Solvation input


CPCM Dielectric	-0.03780140Eh
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	-1381.72634525	Eh
Nuclear Repulsion	1997.84819945	Eh
Electronic Energy	-3379.57454471	Eh
One Electron Energy	-5855.15623674	Eh
Two Electron Energy	2475.58169204	Eh
Potential Energy	-2758.57171263	Eh
Kinetic Energy	1376.84536737	Eh
Virial Ratio	2.00354504
Dispersion correction	-0.022341321	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.55600	16.12825	-0.42775
y	-19.11136	20.45386	1.34249
z	1.51333	0.15116	1.66450
μ [Debye]			5.54310

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1381.72634525	Eh
Final Single Point Energy	-1381.74868658
CPCM Dielectric	-0.0378014	Eh
Nuclear Repulsion	1997.84819945	Eh
Dispersion correction	-0.022341321	Eh

Report data

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