cumyluron_CONF35_water

Title:	cumyluron_CONF35_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379594
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_CONF35_water
Cl	-2.081788	-2.725886	-1.344954
O	1.025559	-0.292466	1.931737
N	2.162855	-1.032316	0.107027
N	0.329833	-2.185067	0.890191
C	2.904062	0.210998	-0.127589
C	1.928291	1.376893	-0.291711
C	3.655453	0.025391	-1.448117
C	3.934123	0.437388	0.976896
C	2.114445	2.603394	0.335553
C	0.812319	1.222425	-1.116770
C	1.160362	-1.106269	1.020483
C	-1.000355	-2.118007	1.465802
C	1.211550	3.645238	0.151442
C	-0.089116	2.258307	-1.303183
C	0.104723	3.477734	-0.665004
C	-1.876877	-1.082075	0.805340
C	-2.393713	-1.250830	-0.477398
C	-2.164142	0.117601	1.451968
C	-3.161936	-0.279216	-1.099412
C	-2.927164	1.105580	0.847758
C	-3.425431	0.906988	-0.430968
H	4.213862	0.928607	-1.690715
H	2.973621	-0.178982	-2.275185
H	3.480799	0.629339	1.947552
H	4.583785	1.279031	0.736761
H	4.566544	-0.445703	1.066538
H	2.081056	-1.635079	-0.699105
H	2.962664	2.763999	0.987215
H	0.633042	0.277400	-1.616827
H	0.391143	-2.700795	0.024264
H	-0.927660	-1.904573	2.530440
H	-1.443859	-3.109457	1.384293
H	1.375725	4.587741	0.658016
H	-0.946495	2.112476	-1.947630
H	-0.600436	4.286647	-0.804932
H	-1.780433	0.274270	2.451950
H	-3.551383	-0.444976	-2.094827
H	-3.128328	2.029118	1.373685
H	-4.020588	1.670017	-0.914405
H	4.365609	-0.800675	-1.378972

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	1.739466
O2	C11	1.229159
N3	C5	1.466377
N3	C11	1.358257
N3	H27	1.009883
N4	C12	1.450939
N4	H30	1.009735
N4	C11	1.367684
C5	C8	1.527143
C5	C7	1.530631
C5	C6	1.529175
C6	C9	1.390114
C6	C10	1.396415
C7	H40	1.091553
C7	H23	1.091194
C7	H22	1.089254
C8	H24	1.088357
C8	H25	1.089995
C8	H26	1.089882
C9	H28	1.081634
C9	C13	1.390883
C10	H29	1.084098
C10	C14	1.385780
C12	C16	1.509191
C12	H31	1.088252
C12	H32	1.089180
C13	H33	1.082535
C13	C15	1.385535
C14	C15	1.389909
C14	H34	1.082440
C15	H35	1.082206
C16	C18	1.392793
C16	C17	1.393203
C17	C19	1.386038
C18	C20	1.386858
C18	H36	1.082470
C19	H37	1.081664
C19	C21	1.386841
C20	H38	1.081660
C20	C21	1.386668
C21	H39	1.081728

Solvation input


CPCM Dielectric	-0.04244967Eh
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	-1304.31609234	Eh
Nuclear Repulsion	1859.90528500	Eh
Electronic Energy	-3164.22137734	Eh
One Electron Energy	-5478.92874391	Eh
Two Electron Energy	2314.70736657	Eh
Potential Energy	-2604.15073003	Eh
Kinetic Energy	1299.83463769	Eh
Virial Ratio	2.00344771
Dispersion correction	-0.023916935	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.98401	-17.04828	-0.06427
y	12.54838	-13.01952	-0.47113
z	1.69883	-3.41052	-1.71169
μ [Debye]			4.51553

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1304.31609234	Eh
Final Single Point Energy	-1304.34000928
CPCM Dielectric	-0.04244967	Eh
Nuclear Repulsion	1859.905285	Eh
Dispersion correction	-0.023916935	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License