pencycuron_CONF15_gas

Title:	pencycuron_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396748
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_CONF15_gas
Cl	1.696069	5.230874	1.096826
O	-1.040853	-2.531876	0.207245
N	-1.517271	-0.486897	-0.656487
N	0.675739	-1.195702	-0.482452
C	-2.942152	-0.625475	-0.366113
C	-3.308863	-0.892511	1.118331
C	-3.678418	-1.704605	-1.183498
C	-4.208749	-2.130451	1.107103
C	-4.838414	-2.120246	-0.284847
C	-1.094169	0.582665	-1.529063
C	-0.655004	-1.487083	-0.275098
C	-0.376528	1.727704	-0.842690
C	0.439884	2.574030	-1.586786
C	-0.525038	1.975130	0.516704
C	1.772048	-2.011963	-0.187605
C	1.079818	3.652983	-1.000309
C	0.110416	3.050118	1.119045
C	0.905959	3.887448	0.354605
C	1.709853	-3.401240	-0.086589
C	3.005616	-1.377792	-0.032106
C	2.866498	-4.119900	0.173700
C	4.152086	-2.109041	0.221465
C	4.091074	-3.489616	0.330174
H	-3.367779	0.344494	-0.630145
H	-3.854768	-0.030716	1.509297
H	-2.435707	-1.026235	1.753624
H	-3.022763	-2.557458	-1.354271
H	-3.998062	-1.331836	-2.158549
H	-4.947148	-2.121380	1.909566
H	-3.599800	-3.027009	1.226792
H	-5.268220	-3.081435	-0.568592
H	-5.644712	-1.381551	-0.331144
H	-1.982877	0.978996	-2.024748
H	-0.467525	0.193320	-2.338128
H	0.920790	-0.226753	-0.607675
H	0.582394	2.391293	-2.645732
H	-1.138487	1.318589	1.120372
H	1.711771	4.303240	-1.588804
H	-0.010290	3.233064	2.177811
H	0.772080	-3.919222	-0.199945
H	3.068101	-0.297210	-0.104330
H	2.801324	-5.197227	0.253935
H	5.095492	-1.592373	0.339569
H	4.983998	-4.064647	0.534030

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	1.726256
O2	C11	1.213724
N3	C5	1.460756
N3	C10	1.443734
N3	C11	1.374530
N4	H35	1.007270
N4	C15	1.398253
N4	C11	1.377961
C5	C6	1.552211
C5	H24	1.091655
C5	C7	1.541015
C6	H26	1.088063
C6	H25	1.092500
C6	C8	1.530495
C7	C9	1.525097
C7	H28	1.091720
C7	H27	1.089222
C8	C9	1.527778
C8	H30	1.090395
C8	H29	1.090533
C9	H32	1.094500
C9	H31	1.090472
C10	C12	1.515662
C10	H34	1.094924
C10	H33	1.092055
C12	C13	1.391573
C12	C14	1.389686
C13	H36	1.084006
C13	C16	1.384778
C14	H37	1.082488
C14	C17	1.386440
C15	C20	1.395723
C15	C19	1.394332
C16	H38	1.080983
C16	C18	1.385999
C17	C18	1.385055
C17	H39	1.081214
C19	H40	1.077299
C19	C21	1.386380
C20	C22	1.383263
C20	H41	1.084794
C21	C23	1.386120
C21	H42	1.082275
C22	C23	1.386192
C22	H43	1.082086
C23	H44	1.081449

Total SCF energy

	Value	Units
Total Energy	-1381.71198478	Eh
Nuclear Repulsion	1997.90412596	Eh
Electronic Energy	-3379.61611074	Eh
One Electron Energy	-5855.22191210	Eh
Two Electron Energy	2475.60580136	Eh
Potential Energy	-2758.61444387	Eh
Kinetic Energy	1376.90245909	Eh
Virial Ratio	2.00349300
Dispersion correction	-0.022181139	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.52696	20.19433	-0.33263
y	-23.54016	24.41332	0.87315
z	-4.59529	3.80137	-0.79392
μ [Debye]			3.11653

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1381.71198478	Eh
Final Single Point Energy	-1381.73416591
Nuclear Repulsion	1997.90412596	Eh
Dispersion correction	-0.022181139	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License