pencycuron_CONF12_octanol

Title:	pencycuron_CONF12_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396733
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_CONF12_octanol
Cl	-0.245346	5.771177	0.879554
O	1.400662	-1.048868	-1.820301
N	-0.681446	-0.737761	-0.961295
N	0.724458	-2.374224	-0.107584
C	-1.691069	-1.081405	0.039530
C	-3.116467	-0.612639	-0.271215
C	-1.406034	-0.564005	1.478661
C	-3.793031	-0.698615	1.090617
C	-2.755503	-0.065022	2.016067
C	-0.879430	0.417391	-1.818129
C	0.533592	-1.360275	-1.011204
C	-0.722369	1.748563	-1.121956
C	-1.714763	2.716882	-1.220967
C	0.428370	2.054029	-0.397880
C	1.876251	-3.150609	0.051037
C	-1.578874	3.957813	-0.613183
C	0.580377	3.284491	0.219932
C	-0.429234	4.229224	0.107577
C	2.777794	-3.442566	-0.973527
C	2.091871	-3.704571	1.315848
C	3.872880	-4.256094	-0.715861
C	3.181170	-4.524375	1.555318
C	4.086528	-4.802841	0.540682
H	-1.757347	-2.172923	0.067286
H	-3.591236	-1.217186	-1.045012
H	-3.142460	0.427780	-0.597429
H	-0.651099	0.222138	1.472180
H	-1.016210	-1.367239	2.107985
H	-3.967094	-1.742515	1.366893
H	-4.757223	-0.189781	1.113861
H	-2.812492	1.022759	1.932201
H	-2.908717	-0.313919	3.066347
H	-1.864931	0.359163	-2.279982
H	-0.167369	0.354635	-2.638740
H	0.073098	-2.466949	0.654460
H	-2.617907	2.506715	-1.782152
H	1.231046	1.332176	-0.313097
H	-2.365096	4.695780	-0.700617
H	1.480850	3.504144	0.777909
H	2.633049	-3.055611	-1.969176
H	1.397481	-3.487979	2.120136
H	4.563762	-4.469553	-1.521690
H	3.322036	-4.942968	2.543659
H	4.941810	-5.439226	0.725937

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	1.734181
O2	C11	1.226141
N3	C5	1.462560
N3	C10	1.451805
N3	C11	1.366138
N4	H35	1.006767
N4	C11	1.371514
N4	C15	1.398056
C5	H24	1.093881
C5	C6	1.532339
C5	C7	1.555650
C6	C8	1.523062
C6	H25	1.090708
C6	H26	1.090671
C7	C9	1.535857
C7	H28	1.092335
C7	H27	1.089949
C8	C9	1.527862
C8	H30	1.090467
C8	H29	1.093779
C9	H31	1.092497
C9	H32	1.090189
C10	C12	1.510412
C10	H33	1.089913
C10	H34	1.088288
C12	C13	1.390069
C12	C14	1.393483
C13	H36	1.083867
C13	C16	1.388444
C14	H37	1.082843
C14	C17	1.385220
C15	C19	1.395618
C15	C20	1.397538
C16	C18	1.383774
C16	H38	1.081843
C17	C18	1.387249
C17	H39	1.081868
C19	H40	1.077962
C19	C21	1.388320
C20	C22	1.384195
C20	H41	1.084421
C21	H42	1.082702
C21	C23	1.386895
C22	H43	1.082535
C22	C23	1.388057
C23	H44	1.082041

Solvation input


CPCM Dielectric	-0.02942753Eh
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	-1381.73911052	Eh
Nuclear Repulsion	1996.64445692	Eh
Electronic Energy	-3378.38356744	Eh
One Electron Energy	-5852.87398833	Eh
Two Electron Energy	2474.49042088	Eh
Potential Energy	-2758.59357948	Eh
Kinetic Energy	1376.85446895	Eh
Virial Ratio	2.00354768
Dispersion correction	-0.022768839	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.91194	9.74549	-2.16645
y	-23.72281	22.74996	-0.97285
z	3.82445	-2.71467	1.10978
μ [Debye]			6.66299

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1381.73911052	Eh
Final Single Point Energy	-1381.76187936
CPCM Dielectric	-0.02942753	Eh
Nuclear Repulsion	1996.64445692	Eh
Dispersion correction	-0.022768839	Eh

Report data

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