pencycuron_CONF16_octanol

Title:	pencycuron_CONF16_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396729
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_CONF16_octanol
Cl	0.005895	6.021110	1.110295
O	1.377827	-0.661337	-1.437054
N	-0.642266	-0.562631	-0.418315
N	0.731838	-2.415072	-0.144116
C	-1.663036	-1.141992	0.456129
C	-2.639399	-2.078421	-0.297172
C	-2.570845	-0.103507	1.162601
C	-4.024796	-1.773897	0.269088
C	-3.961122	-0.277255	0.556258
C	-1.020859	0.568127	-1.245852
C	0.539338	-1.182066	-0.709576
C	-0.739386	1.924562	-0.644701
C	-1.643744	2.963230	-0.845125
C	0.408809	2.182842	0.097139
C	1.883598	-3.204349	-0.166407
C	-1.424066	4.226479	-0.316877
C	0.644502	3.439473	0.634451
C	-0.276711	4.452932	0.424939
C	1.740072	-4.521728	0.283385
C	3.150073	-2.767407	-0.561196
C	2.825543	-5.377571	0.339018
C	4.228853	-3.640058	-0.503113
C	4.083742	-4.944500	-0.057019
H	-1.141431	-1.685824	1.243186
H	-2.359862	-3.129797	-0.205591
H	-2.617688	-1.837431	-1.363363
H	-2.193026	0.915859	1.111578
H	-2.610740	-0.359317	2.223295
H	-4.189884	-2.324477	1.199382
H	-4.826480	-2.050624	-0.417065
H	-4.053827	0.287399	-0.376126
H	-4.753320	0.069480	1.221143
H	-2.086836	0.493568	-1.471518
H	-0.515573	0.494095	-2.209829
H	-0.062503	-2.877146	0.268524
H	-2.549992	2.785210	-1.412428
H	1.137791	1.403820	0.274629
H	-2.146360	5.016041	-0.475480
H	1.540311	3.620663	1.213323
H	0.764294	-4.878300	0.594570
H	3.310854	-1.759259	-0.904790
H	2.682433	-6.390749	0.692629
H	5.202509	-3.280278	-0.811484
H	4.934533	-5.611773	-0.016760

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	1.734578
O2	C11	1.226151
N3	C5	1.463654
N3	C10	1.451470
N3	C11	1.365548
N4	C11	1.370075
N4	H35	1.007354
N4	C15	1.396426
C5	C7	1.549733
C5	H24	1.089626
C5	C6	1.548434
C6	C8	1.527321
C6	H26	1.093303
C6	H25	1.091751
C7	H27	1.088328
C7	H28	1.091834
C7	C9	1.526666
C8	C9	1.525273
C8	H29	1.093544
C8	H30	1.090908
C9	H31	1.093969
C9	H32	1.090814
C10	H34	1.090892
C10	C12	1.510141
C10	H33	1.092150
C12	C13	1.391713
C12	C14	1.391182
C13	H36	1.083886
C13	C16	1.386760
C14	H37	1.081570
C14	C17	1.386859
C15	C20	1.396687
C15	C19	1.399428
C16	H38	1.081791
C16	C18	1.384917
C17	H39	1.081849
C17	C18	1.385506
C19	H40	1.084492
C19	C21	1.383405
C20	H41	1.077158
C20	C22	1.388762
C21	H42	1.082613
C21	C23	1.388330
C22	H43	1.082839
C22	C23	1.386227
C23	H44	1.081998

Solvation input


CPCM Dielectric	-0.03076620Eh
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	-1381.73978130	Eh
Nuclear Repulsion	1971.81891939	Eh
Electronic Energy	-3353.55870069	Eh
One Electron Energy	-5803.30799867	Eh
Two Electron Energy	2449.74929798	Eh
Potential Energy	-2758.58543424	Eh
Kinetic Energy	1376.84565294	Eh
Virial Ratio	2.00355459
Dispersion correction	-0.021967318	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.57352	13.16784	-2.40568
y	-28.16632	26.50452	-1.66180
z	-0.90150	1.72107	0.81957
μ [Debye]			7.71828

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1381.7397813	Eh
Final Single Point Energy	-1381.76174862
CPCM Dielectric	-0.0307662	Eh
Nuclear Repulsion	1971.81891939	Eh
Dispersion correction	-0.021967318	Eh

Report data

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