pencycuron_CONF14_octanol

Title:	pencycuron_CONF14_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396731
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_CONF14_octanol
Cl	-0.622974	5.695004	1.493602
O	1.654487	-0.778530	-1.727235
N	-0.509409	-0.569452	-1.059894
N	0.802628	-2.319708	-0.294544
C	-1.627076	-1.029899	-0.238674
C	-3.013892	-0.547924	-0.664938
C	-1.548619	-0.655483	1.258608
C	-3.865912	-0.966685	0.527178
C	-3.010635	-0.581362	1.742345
C	-0.644383	0.660347	-1.819517
C	0.708303	-1.192079	-1.066245
C	-0.627062	1.918544	-0.984449
C	-1.621729	2.876847	-1.142981
C	0.384500	2.161529	-0.058218
C	1.896630	-3.169335	-0.121566
C	-1.627019	4.045073	-0.393551
C	0.392867	3.318590	0.704403
C	-0.619277	4.251436	0.532688
C	1.767019	-4.133541	0.885346
C	3.071841	-3.143563	-0.874928
C	2.777586	-5.043118	1.135905
C	4.079827	-4.061876	-0.607975
C	3.949033	-5.014274	0.390296
H	-1.678866	-2.119841	-0.329583
H	-3.338146	-0.984912	-1.610431
H	-3.049100	0.538853	-0.762679
H	-1.048657	0.306473	1.371138
H	-0.964525	-1.378603	1.830604
H	-4.034693	-2.046385	0.503877
H	-4.845126	-0.487380	0.530400
H	-3.248430	0.435458	2.058711
H	-3.200198	-1.228861	2.598441
H	-1.566000	0.624029	-2.400569
H	0.163710	0.699589	-2.547288
H	0.024371	-2.558857	0.297029
H	-2.416270	2.713143	-1.861662
H	1.183594	1.444087	0.081892
H	-2.413417	4.775546	-0.529267
H	1.181294	3.489105	1.425368
H	0.859126	-4.167531	1.477682
H	3.212350	-2.425980	-1.665587
H	2.644705	-5.777239	1.920306
H	4.983973	-4.025680	-1.202552
H	4.742535	-5.723700	0.584099

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	1.734145
O2	C11	1.226048
N3	C11	1.367672
N3	C5	1.461367
N3	C10	1.451775
N4	H35	1.006397
N4	C11	1.369659
N4	C15	1.395933
C5	C6	1.528810
C5	H24	1.094952
C5	C7	1.545379
C6	C8	1.523955
C6	H25	1.090897
C6	H26	1.091731
C7	H27	1.089947
C7	C9	1.541748
C7	H28	1.091443
C8	C9	1.535123
C8	H30	1.090231
C8	H29	1.093061
C9	H32	1.089995
C9	H31	1.091126
C10	H33	1.090100
C10	C12	1.510198
C10	H34	1.088212
C12	C13	1.390266
C12	C14	1.392912
C13	H36	1.083788
C13	C16	1.387957
C14	C17	1.385803
C14	H37	1.083007
C15	C20	1.396187
C15	C19	1.400130
C16	C18	1.384214
C16	H38	1.081865
C17	C18	1.387128
C17	H39	1.081889
C19	H40	1.084568
C19	C21	1.382518
C20	C22	1.389460
C20	H41	1.076945
C21	H42	1.082532
C21	C23	1.388903
C22	C23	1.385898
C22	H43	1.082734
C23	H44	1.081892

Solvation input


CPCM Dielectric	-0.02897593Eh
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	-1381.73941077	Eh
Nuclear Repulsion	1989.57014066	Eh
Electronic Energy	-3371.30955143	Eh
One Electron Energy	-5838.62413888	Eh
Two Electron Energy	2467.31458745	Eh
Potential Energy	-2758.59147151	Eh
Kinetic Energy	1376.85206074	Eh
Virial Ratio	2.00354966
Dispersion correction	-0.022434549	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.45862	9.17028	-2.28834
y	-24.86285	23.71225	-1.15061
z	-0.29711	0.95965	0.66254
μ [Debye]			6.72466

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1381.73941077	Eh
Final Single Point Energy	-1381.76184532
CPCM Dielectric	-0.02897593	Eh
Nuclear Repulsion	1989.57014066	Eh
Dispersion correction	-0.022434549	Eh

Report data

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