cumyluron_CONF43_water

Title:	cumyluron_CONF43_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379587
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H19ClN2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
cumyluron_CONF43_water
Cl	-2.047941	-2.685107	-1.246712
O	0.992476	-0.156537	1.891338
N	2.123422	-1.027266	0.122456
N	0.303761	-2.127310	0.999264
C	2.898046	0.175314	-0.185196
C	1.968855	1.358856	-0.455963
C	3.659977	-0.121793	-1.479994
C	3.917374	0.451071	0.919643
C	2.305729	2.658368	-0.091645
C	0.771454	1.159426	-1.145582
C	1.128036	-1.036614	1.043557
C	-1.022608	-2.023343	1.577632
C	1.472257	3.727448	-0.401190
C	-0.063225	2.222718	-1.453153
C	0.283837	3.515800	-1.081865
C	-1.895672	-1.007431	0.882825
C	-2.386602	-1.200335	-0.406338
C	-2.206646	0.198822	1.505170
C	-3.147585	-0.243654	-1.059155
C	-2.967037	1.170500	0.872193
C	-3.434907	0.949991	-0.414234
H	2.978041	-0.357381	-2.298976
H	4.341855	-0.963911	-1.347862
H	4.495056	-0.453118	1.110545
H	3.453447	0.762218	1.853735
H	4.622409	1.225787	0.619426
H	2.056582	-1.698781	-0.628183
H	3.224342	2.858000	0.443490
H	0.475496	0.161603	-1.448154
H	0.363550	-2.705371	0.173669
H	-0.943266	-1.768269	2.632720
H	-1.474811	-3.013444	1.537940
H	1.757431	4.728320	-0.103379
H	-0.987289	2.040012	-1.986428
H	-0.366420	4.347251	-1.320033
H	-1.843489	0.373798	2.509808
H	-3.513696	-0.426859	-2.060122
H	-3.189160	2.098702	1.380939
H	-4.025517	1.700747	-0.921574
H	4.248903	0.745640	-1.774867

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	C17	1.739387
O2	C11	1.229490
N3	C5	1.463178
N3	C11	1.356211
N3	H27	1.009385
N4	C12	1.450715
N4	H30	1.009622
N4	C11	1.367848
C5	C8	1.528313
C5	C7	1.531442
C5	C6	1.528883
C6	C10	1.396107
C6	C9	1.391022
C7	H23	1.091595
C7	H22	1.091453
C7	H40	1.089139
C8	H25	1.088379
C8	H26	1.089674
C8	H24	1.089825
C9	H28	1.081699
C9	C13	1.390477
C10	H29	1.083878
C10	C14	1.386318
C12	C16	1.508998
C12	H31	1.088379
C12	H32	1.089203
C13	H33	1.082479
C13	C15	1.385805
C14	C15	1.389377
C14	H34	1.082432
C15	H35	1.082067
C16	C18	1.392503
C16	C17	1.392898
C17	C19	1.385822
C18	C20	1.386727
C18	H36	1.082496
C19	H37	1.081451
C19	C21	1.386818
C20	H38	1.081536
C20	C21	1.386514
C21	H39	1.081595

Solvation input


CPCM Dielectric	-0.04286395Eh
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	-1304.31635326	Eh
Nuclear Repulsion	1856.78967293	Eh
Electronic Energy	-3161.10602619	Eh
One Electron Energy	-5472.67236596	Eh
Two Electron Energy	2311.56633977	Eh
Potential Energy	-2604.15635927	Eh
Kinetic Energy	1299.84000601	Eh
Virial Ratio	2.00344377
Dispersion correction	-0.023781156	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.02010	-17.04135	-0.02125
y	12.01863	-12.67728	-0.65865
z	1.07292	-2.70386	-1.63095
μ [Debye]			4.47116

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1304.31635326	Eh
Final Single Point Energy	-1304.34013442
CPCM Dielectric	-0.04286395	Eh
Nuclear Repulsion	1856.78967293	Eh
Dispersion correction	-0.023781156	Eh

Report data

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