pencycuron_CONF62_octanol

Title:	pencycuron_CONF62_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396719
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_CONF62_octanol
Cl	0.359692	5.379094	1.459189
O	-0.534376	-2.867482	0.242054
N	-1.035627	-0.906692	-0.772798
N	1.163920	-1.659855	-0.662158
C	-2.431670	-1.069974	-0.360626
C	-3.458355	-0.259319	-1.147639
C	-2.737139	-0.686127	1.095101
C	-4.727895	-0.496522	-0.335959
C	-4.263046	-0.474303	1.134655
C	-0.657991	0.255219	-1.547814
C	-0.159012	-1.869750	-0.360653
C	-0.416242	1.520771	-0.755814
C	-0.727497	2.749266	-1.330618
C	0.138238	1.509128	0.520189
C	2.247036	-2.491574	-0.368410
C	-0.489080	3.939783	-0.661503
C	0.380976	2.689715	1.206312
C	0.065657	3.898887	0.607368
C	2.152704	-3.861728	-0.115793
C	3.512497	-1.895650	-0.379763
C	3.304147	-4.596346	0.134392
C	4.651803	-2.642709	-0.137396
C	4.557047	-4.002232	0.129068
H	-2.691105	-2.122183	-0.499997
H	-3.550073	-0.570673	-2.189740
H	-3.215153	0.807322	-1.134258
H	-2.214898	0.239983	1.342810
H	-2.396830	-1.444235	1.800150
H	-5.149701	-1.472144	-0.587832
H	-5.497786	0.245813	-0.547466
H	-4.505015	0.479750	1.604768
H	-4.766818	-1.244558	1.719206
H	-1.432977	0.447150	-2.288756
H	0.217796	0.030104	-2.160009
H	1.441569	-0.749409	-0.988771
H	-1.170659	2.782768	-2.319165
H	0.382460	0.574269	1.008907
H	-0.742149	4.884695	-1.123743
H	0.809785	2.661703	2.199333
H	1.198651	-4.363213	-0.119448
H	3.601296	-0.833469	-0.581152
H	3.211557	-5.657192	0.330936
H	5.618123	-2.154695	-0.154587
H	5.445636	-4.587953	0.324333

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	1.732936
O2	C11	1.224591
N3	C5	1.464747
N3	C10	1.446823
N3	C11	1.365942
N4	C11	1.372993
N4	H35	1.006319
N4	C15	1.396848
C5	C6	1.526641
C5	H24	1.092646
C5	C7	1.536161
C6	H26	1.094097
C6	C8	1.525392
C6	H25	1.091480
C7	H28	1.089785
C7	C9	1.541047
C7	H27	1.091685
C8	C9	1.542493
C8	H29	1.092336
C8	H30	1.090197
C9	H32	1.090311
C9	H31	1.090767
C10	C12	1.512392
C10	H33	1.089236
C10	H34	1.091999
C12	C14	1.391319
C12	C13	1.391574
C13	H36	1.083854
C13	C16	1.386322
C14	H37	1.082798
C14	C17	1.386893
C15	C19	1.396437
C15	C20	1.398802
C16	H38	1.081928
C16	C18	1.385438
C17	C18	1.385733
C17	H39	1.082013
C19	C21	1.388552
C19	H40	1.077830
C20	C22	1.383784
C20	H41	1.084745
C21	C23	1.386636
C21	H42	1.082865
C22	H43	1.082695
C22	C23	1.388627
C23	H44	1.082030

Solvation input


CPCM Dielectric	-0.03040784Eh
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	-1381.73860154	Eh
Nuclear Repulsion	1988.26975985	Eh
Electronic Energy	-3370.00836139	Eh
One Electron Energy	-5835.94660441	Eh
Two Electron Energy	2465.93824302	Eh
Potential Energy	-2758.57696772	Eh
Kinetic Energy	1376.83836618	Eh
Virial Ratio	2.00355905
Dispersion correction	-0.022132348	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.04369	14.88451	-0.15918
y	-18.75947	20.07896	1.31949
z	-6.00038	4.41513	-1.58525
μ [Debye]			5.25815

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1381.73860154	Eh
Final Single Point Energy	-1381.76073389
CPCM Dielectric	-0.03040784	Eh
Nuclear Repulsion	1988.26975985	Eh
Dispersion correction	-0.022132348	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License