pencycuron_CONF80_octanol

Title:	pencycuron_CONF80_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396717
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_CONF80_octanol
Cl	1.432553	5.572038	-0.275384
O	0.707523	-0.549964	1.369808
N	-1.240951	-0.640103	0.228798
N	0.487248	-2.108292	-0.274852
C	-2.291805	-1.440419	-0.392909
C	-3.121355	-0.678541	-1.459955
C	-3.320382	-2.001777	0.608206
C	-4.584963	-0.824254	-1.032269
C	-4.601091	-2.111534	-0.209884
C	-1.659097	0.549546	0.948845
C	0.024676	-1.079143	0.503598
C	-0.852039	1.780895	0.624026
C	-0.410756	2.054423	-0.666688
C	-0.571377	2.700488	1.628093
C	1.734958	-2.730435	-0.221219
C	0.293293	3.215355	-0.950747
C	0.124183	3.869942	1.362546
C	0.552891	4.117372	0.069008
C	2.604705	-2.687433	0.870355
C	2.104150	-3.477570	-1.345092
C	3.817192	-3.362226	0.810703
C	3.312393	-4.149708	-1.386819
C	4.185635	-4.092641	-0.308843
H	-1.833860	-2.295996	-0.882285
H	-2.962227	-1.140131	-2.436015
H	-2.813856	0.363354	-1.559357
H	-3.475509	-1.302314	1.433867
H	-2.988852	-2.945843	1.042922
H	-5.273664	-0.842593	-1.877702
H	-4.878169	0.015318	-0.395578
H	-5.493702	-2.218436	0.407944
H	-4.556438	-2.981543	-0.871725
H	-1.656675	0.389481	2.030483
H	-2.698906	0.743863	0.680510
H	-0.029256	-2.321934	-1.112773
H	-0.602679	1.353314	-1.469428
H	-0.894699	2.501924	2.643028
H	0.634799	3.410806	-1.958716
H	0.335328	4.571187	2.158735
H	2.350959	-2.140253	1.763535
H	1.435077	-3.528826	-2.196897
H	4.481430	-3.312622	1.664365
H	3.570983	-4.718119	-2.271163
H	5.134622	-4.611225	-0.341157

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	1.734493
O2	C11	1.223368
N3	C10	1.452095
N3	C5	1.459904
N3	C11	1.367510
N4	H35	1.007239
N4	C11	1.370804
N4	C15	1.395249
C5	C6	1.551515
C5	C7	1.541209
C5	H24	1.086837
C6	H26	1.090863
C6	H25	1.091366
C6	C8	1.531762
C7	H27	1.093174
C7	H28	1.090940
C7	C9	1.523658
C8	H29	1.090597
C8	C9	1.527634
C8	H30	1.093721
C9	H31	1.090823
C9	H32	1.094049
C10	H34	1.091314
C10	H33	1.093420
C10	C12	1.507671
C12	C13	1.391219
C12	C14	1.390170
C13	C16	1.387133
C13	H36	1.082950
C14	H37	1.083539
C14	C17	1.386341
C15	C19	1.396368
C15	C20	1.399144
C16	C18	1.385975
C16	H38	1.082048
C17	H39	1.081778
C17	C18	1.385010
C19	C21	1.388895
C19	H40	1.077759
C20	C22	1.383243
C20	H41	1.084370
C21	C23	1.386593
C21	H42	1.082780
C22	C23	1.388467
C22	H43	1.082601
C23	H44	1.081920

Solvation input


CPCM Dielectric	-0.03382398Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1381.73918420	Eh
Nuclear Repulsion	1975.00993469	Eh
Electronic Energy	-3356.74911890	Eh
One Electron Energy	-5810.18559343	Eh
Two Electron Energy	2453.43647453	Eh
Potential Energy	-2758.59698436	Eh
Kinetic Energy	1376.85780016	Eh
Virial Ratio	2.00354531
Dispersion correction	-0.021244186	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.60308	20.16491	-2.43817
y	-27.48128	25.86198	-1.61930
z	-3.01322	1.73649	-1.27672
μ [Debye]			8.11659

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1381.7391842	Eh
Final Single Point Energy	-1381.76042839
CPCM Dielectric	-0.03382398	Eh
Nuclear Repulsion	1975.00993469	Eh
Dispersion correction	-0.021244186	Eh

Report data

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