pencycuron_CONF13_octanol

Title:	pencycuron_CONF13_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396732
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_CONF13_octanol
Cl	-0.656392	5.542584	1.580448
O	1.649748	-0.851515	-1.751386
N	-0.526658	-0.639275	-1.125107
N	0.790814	-2.358354	-0.289559
C	-1.630517	-1.070684	-0.266969
C	-3.022661	-0.576674	-0.684835
C	-1.492606	-0.681905	1.234508
C	-3.822340	-0.670238	0.609015
C	-2.852228	-0.101507	1.641650
C	-0.634966	0.601929	-1.871443
C	0.694655	-1.252597	-1.094911
C	-0.632380	1.842931	-1.010817
C	-1.655844	2.777933	-1.112404
C	0.398980	2.087119	-0.106560
C	1.919272	-3.161698	-0.097889
C	-1.670879	3.922318	-0.326401
C	0.399017	3.219668	0.690908
C	-0.643091	4.128498	0.576956
C	1.982225	-3.886331	1.095431
C	2.941733	-3.321426	-1.035294
C	3.041774	-4.739968	1.352015
C	4.003529	-4.171628	-0.759660
C	4.067906	-4.884312	0.428310
H	-1.687142	-2.159927	-0.342511
H	-3.435491	-1.164349	-1.505896
H	-3.011928	0.466109	-1.000462
H	-0.677461	0.023628	1.392818
H	-1.262713	-1.566491	1.833446
H	-4.060076	-1.712375	0.841417
H	-4.765209	-0.124373	0.556800
H	-2.835593	0.988615	1.562734
H	-3.124667	-0.344957	2.669184
H	-1.537098	0.579583	-2.483443
H	0.195637	0.644932	-2.572739
H	0.048752	-2.544278	0.365403
H	-2.465743	2.616308	-1.814279
H	1.223580	1.390863	-0.015824
H	-2.480166	4.634494	-0.417190
H	1.205386	3.390534	1.391450
H	1.191627	-3.778199	1.829751
H	2.915687	-2.802091	-1.979297
H	3.065954	-5.290149	2.284071
H	4.788891	-4.279142	-1.497321
H	4.900268	-5.545875	0.628996

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	1.734016
O2	C11	1.226389
N3	C11	1.366997
N3	C5	1.463222
N3	C10	1.452355
N4	C11	1.371327
N4	H35	1.007074
N4	C15	1.398398
C5	C6	1.535162
C5	H24	1.093327
C5	C7	1.557113
C6	C8	1.523906
C6	H25	1.090840
C6	H26	1.089556
C7	H27	1.089633
C7	C9	1.533362
C7	H28	1.092735
C8	C9	1.526731
C8	H29	1.093882
C8	H30	1.090732
C9	H32	1.090558
C9	H31	1.093101
C10	C12	1.510222
C10	H33	1.090360
C10	H34	1.087919
C12	C14	1.393202
C12	C13	1.389974
C13	H36	1.083830
C13	C16	1.388396
C14	C17	1.385143
C14	H37	1.083038
C15	C20	1.396305
C15	C19	1.397522
C16	H38	1.081842
C16	C18	1.383804
C17	H39	1.081751
C17	C18	1.387424
C19	C21	1.384621
C19	H40	1.084419
C20	H41	1.077743
C20	C22	1.387886
C21	H42	1.082595
C21	C23	1.388169
C22	H43	1.082819
C22	C23	1.386844
C23	H44	1.082020

Solvation input


CPCM Dielectric	-0.02929697Eh
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	-1381.73871511	Eh
Nuclear Repulsion	2002.81892214	Eh
Electronic Energy	-3384.55763724	Eh
One Electron Energy	-5865.20972519	Eh
Two Electron Energy	2480.65208795	Eh
Potential Energy	-2758.59053721	Eh
Kinetic Energy	1376.85182210	Eh
Virial Ratio	2.00354932
Dispersion correction	-0.023170139	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.82119	8.60157	-2.21962
y	-23.28949	22.22479	-1.06470
z	-0.59437	1.30465	0.71028
μ [Debye]			6.51256

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1381.73871511	Eh
Final Single Point Energy	-1381.76188525
CPCM Dielectric	-0.02929697	Eh
Nuclear Repulsion	2002.81892214	Eh
Dispersion correction	-0.023170139	Eh

Report data

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