cumyluron_CONF4_water

Title:	cumyluron_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379590
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_CONF4_water
Cl	-1.520327	-0.251202	-2.531232
O	0.990411	-2.647801	1.798779
N	2.407560	-1.058901	1.074533
N	0.670211	-1.806641	-0.282500
C	2.795446	0.139492	0.323434
C	1.606043	1.087415	0.158684
C	3.462113	-0.240433	-1.000054
C	3.842640	0.855514	1.183828
C	1.368976	1.784168	-1.020659
C	0.757485	1.318375	1.244463
C	1.322900	-1.856532	0.910368
C	-0.682900	-2.310584	-0.407250
C	0.319903	2.693217	-1.114898
C	-0.284210	2.226486	1.154839
C	-0.506201	2.923093	-0.028043
C	-1.719775	-1.284125	-0.028274
C	-2.163336	-0.307239	-0.916392
C	-2.246604	-1.260497	1.261571
C	-3.108753	0.640868	-0.557619
C	-3.185355	-0.314472	1.644521
C	-3.620969	0.634127	0.730546
H	2.785859	-0.703794	-1.718671
H	4.272021	-0.942649	-0.805599
H	3.439434	1.128496	2.160014
H	4.171342	1.767587	0.687590
H	4.717388	0.220607	1.337529
H	2.820904	-1.147282	1.990825
H	1.998274	1.629160	-1.886703
H	0.910936	0.785733	2.175225
H	0.898565	-1.058895	-0.919034
H	-0.793106	-3.189501	0.222203
H	-0.830322	-2.648342	-1.431928
H	0.154097	3.219393	-2.046011
H	-0.928143	2.390015	2.009400
H	-1.322730	3.629788	-0.100812
H	-1.916866	-2.006820	1.973638
H	-3.437830	1.382252	-1.273179
H	-3.580472	-0.322823	2.651636
H	-4.357385	1.373910	1.014588
H	3.898891	0.633554	-1.482065

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	1.739054
O2	C11	1.235285
N3	C5	1.466544
N3	H27	1.009086
N3	C11	1.356338
N4	H30	1.008189
N4	C11	1.360671
N4	C12	1.449286
C5	C7	1.529839
C5	C6	1.529830
C5	C8	1.532834
C6	C9	1.390149
C6	C10	1.397251
C7	H23	1.089436
C7	H22	1.090153
C7	H40	1.089478
C8	H26	1.091749
C8	H25	1.089116
C8	H24	1.090887
C9	H28	1.081700
C9	C13	1.391332
C10	H29	1.083316
C10	C14	1.384856
C12	H31	1.086670
C12	H32	1.088935
C12	C16	1.507432
C13	H33	1.082277
C13	C15	1.384393
C14	C15	1.390594
C14	H34	1.082435
C15	H35	1.082327
C16	C17	1.392769
C16	C18	1.393487
C17	C19	1.386160
C18	H36	1.082943
C18	C20	1.386675
C19	C21	1.386283
C19	H37	1.081651
C20	C21	1.387426
C20	H38	1.081882
C21	H39	1.081789

Solvation input


CPCM Dielectric	-0.03592542Eh
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	-1304.31388463	Eh
Nuclear Repulsion	1898.63592029	Eh
Electronic Energy	-3202.94980493	Eh
One Electron Energy	-5555.44951471	Eh
Two Electron Energy	2352.49970978	Eh
Potential Energy	-2604.13492191	Eh
Kinetic Energy	1299.82103728	Eh
Virial Ratio	2.00345651
Dispersion correction	-0.026257419	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.52842	-14.24003	0.28839
y	6.28265	-4.29306	1.98959
z	7.85592	-8.50670	-0.65078
μ [Debye]			5.37105

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1304.31388463	Eh
Final Single Point Energy	-1304.34014205
CPCM Dielectric	-0.03592542	Eh
Nuclear Repulsion	1898.63592029	Eh
Dispersion correction	-0.026257419	Eh

Report data

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