pencycuron_CONF1_octanol

Title:	pencycuron_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396735
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_CONF1_octanol
Cl	1.737114	4.946702	-0.581560
O	-0.597032	-2.782873	-0.901531
N	-1.517475	-0.991674	0.155764
N	0.727364	-1.481726	0.408884
C	-2.854868	-1.304639	-0.335947
C	-3.520832	-0.143548	-1.094595
C	-3.861195	-1.703773	0.779069
C	-5.010341	-0.332099	-0.830130
C	-5.044705	-0.742438	0.640203
C	-1.393125	0.084286	1.115205
C	-0.474538	-1.814694	-0.161347
C	-0.601843	1.287498	0.649424
C	-0.131285	2.187145	1.602324
C	-0.332681	1.537947	-0.690728
C	1.977097	-2.065068	0.186120
C	0.582120	3.316297	1.235302
C	0.383754	2.662656	-1.076099
C	0.835008	3.544256	-0.108713
C	2.186649	-3.337492	-0.349065
C	3.089090	-1.306390	0.568467
C	3.482113	-3.816463	-0.497612
C	4.372692	-1.801050	0.422833
C	4.581868	-3.062768	-0.117833
H	-2.742473	-2.140826	-1.019866
H	-3.259023	-0.147270	-2.153616
H	-3.205499	0.822378	-0.689910
H	-3.410875	-1.675683	1.772620
H	-4.187352	-2.732822	0.618021
H	-5.410364	-1.135946	-1.454882
H	-5.594548	0.564898	-1.040791
H	-4.891997	0.140988	1.266953
H	-5.992525	-1.190298	0.941668
H	-0.977958	-0.280540	2.061091
H	-2.400133	0.418635	1.370467
H	0.784349	-0.625736	0.937805
H	-0.318994	2.004918	2.654184
H	-0.672377	0.852318	-1.456236
H	0.940626	4.002987	1.990297
H	0.588791	2.840485	-2.123304
H	1.359830	-3.961903	-0.643771
H	2.943500	-0.315298	0.984383
H	3.624247	-4.804773	-0.916568
H	5.212760	-1.190884	0.729332
H	5.584573	-3.450898	-0.239081

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	1.733273
O2	C11	1.224846
N3	C11	1.365884
N3	C5	1.458885
N3	C10	1.446955
N4	C15	1.397048
N4	H35	1.007831
N4	C11	1.371350
C5	H24	1.086088
C5	C7	1.554112
C5	C6	1.538567
C6	C8	1.524510
C6	H25	1.090909
C6	H26	1.093717
C7	H28	1.091447
C7	H27	1.091202
C7	C9	1.531060
C8	H30	1.090999
C8	H29	1.093848
C8	C9	1.526905
C9	H32	1.090790
C9	H31	1.093882
C10	C12	1.513538
C10	H33	1.095519
C10	H34	1.091335
C12	C14	1.389669
C12	C13	1.392411
C13	C16	1.385148
C13	H36	1.083905
C14	C17	1.388078
C14	H37	1.082351
C15	C20	1.399396
C15	C19	1.396208
C16	H38	1.081706
C16	C18	1.386468
C17	H39	1.081805
C17	C18	1.384444
C19	C21	1.389139
C19	H40	1.077205
C20	C22	1.383305
C20	H41	1.084641
C21	C23	1.386272
C21	H42	1.082812
C22	H43	1.082570
C22	C23	1.388527
C23	H44	1.082018

Solvation input


CPCM Dielectric	-0.02942411Eh
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	-1381.74129446	Eh
Nuclear Repulsion	2003.32709007	Eh
Electronic Energy	-3385.06838453	Eh
One Electron Energy	-5865.95733608	Eh
Two Electron Energy	2480.88895155	Eh
Potential Energy	-2758.59633586	Eh
Kinetic Energy	1376.85504140	Eh
Virial Ratio	2.00354885
Dispersion correction	-0.022336030	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.89254	21.87114	-1.02140
y	-18.08632	19.27316	1.18684
z	4.15132	-2.52668	1.62464
μ [Debye]			5.73529

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1381.74129446	Eh
Final Single Point Energy	-1381.76363049
CPCM Dielectric	-0.02942411	Eh
Nuclear Repulsion	2003.32709007	Eh
Dispersion correction	-0.022336030	Eh

Report data

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