cumyluron_CONF58_water

Title:	cumyluron_CONF58_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379583
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_CONF58_water
Cl	-2.484225	-1.947980	2.827433
O	-0.100745	0.579950	-1.036072
N	1.437803	-0.117004	0.486306
N	-0.718286	0.328347	1.131829
C	2.616127	0.050683	-0.365020
C	2.767154	1.508668	-0.795314
C	2.570013	-0.921101	-1.543855
C	3.826090	-0.315986	0.500246
C	3.169913	1.870329	-2.076931
C	2.552453	2.525442	0.136536
C	0.193490	0.276306	0.120214
C	-2.135537	0.367130	0.839601
C	3.348879	3.206274	-2.420643
C	2.727935	3.858166	-0.203011
C	3.127525	4.206717	-1.487332
C	-2.683662	-0.936904	0.316373
C	-2.866485	-2.050492	1.133400
C	-3.010663	-1.075696	-1.030268
C	-3.353691	-3.252982	0.646966
C	-3.497474	-2.270613	-1.539843
C	-3.667407	-3.361333	-0.700090
H	3.523289	-0.932773	-2.072152
H	1.791837	-0.680892	-2.265248
H	4.744575	-0.197319	-0.073098
H	3.766493	-1.355081	0.829481
H	3.897487	0.320066	1.384049
H	1.623663	-0.213864	1.474214
H	3.348420	1.115613	-2.831100
H	2.238402	2.279203	1.144044
H	-0.459573	-0.071338	2.022148
H	-2.334490	1.155983	0.116912
H	-2.650347	0.658782	1.753806
H	3.659038	3.460210	-3.426314
H	2.551845	4.627074	0.538407
H	3.263052	5.246539	-1.755374
H	-2.885638	-0.224598	-1.688037
H	-3.488243	-4.097044	1.310228
H	-3.741889	-2.348189	-2.590937
H	-4.046620	-4.298661	-1.084623
H	2.392785	-1.931091	-1.174553

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	1.739649
O2	C11	1.231167
N3	C11	1.355371
N3	H27	1.009895
N3	C5	1.463326
N4	C12	1.447585
N4	H30	1.009628
N4	C11	1.362868
C5	C6	1.527639
C5	C8	1.532038
C5	C7	1.528445
C6	C10	1.395805
C6	C9	1.391242
C7	H23	1.087964
C7	H40	1.089896
C7	H22	1.089940
C8	H26	1.091223
C8	H25	1.091635
C8	H24	1.089229
C9	C13	1.391013
C9	H28	1.081773
C10	C14	1.386448
C10	H29	1.083667
C12	H32	1.088972
C12	H31	1.088187
C12	C16	1.508215
C13	C15	1.385985
C13	H33	1.082615
C14	C15	1.389475
C14	H34	1.082556
C15	H35	1.082333
C16	C17	1.393211
C16	C18	1.392708
C17	C19	1.385630
C18	H36	1.082894
C18	C20	1.387256
C19	H37	1.081879
C19	C21	1.387342
C20	C21	1.386987
C20	H38	1.081922
C21	H39	1.081782

Solvation input


CPCM Dielectric	-0.04258902Eh
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	-1304.31695425	Eh
Nuclear Repulsion	1756.28796196	Eh
Electronic Energy	-3060.60491621	Eh
One Electron Energy	-5271.72866409	Eh
Two Electron Energy	2211.12374788	Eh
Potential Energy	-2604.13702201	Eh
Kinetic Energy	1299.82006776	Eh
Virial Ratio	2.00345962
Dispersion correction	-0.019714233	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.14060	-18.62441	0.51619
y	5.52869	-6.35998	-0.83130
z	-11.46129	12.86327	1.40198
μ [Debye]			4.34570

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1304.31695425	Eh
Final Single Point Energy	-1304.33666848
CPCM Dielectric	-0.04258902	Eh
Nuclear Repulsion	1756.28796196	Eh
Dispersion correction	-0.019714233	Eh

Report data

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