pencycuron_CONF5_water

Title:	pencycuron_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396701
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_CONF5_water
Cl	-0.176127	5.949243	0.792547
O	1.212140	-0.999679	-1.941661
N	-0.806817	-0.477164	-1.034717
N	0.477149	-2.196478	-0.160413
C	-1.808643	-0.533684	0.031371
C	-1.337596	-0.095212	1.431001
C	-2.553223	-1.885150	0.231386
C	-2.328964	-0.774866	2.369416
C	-2.525366	-2.154961	1.742266
C	-0.960904	0.645485	-1.949045
C	0.347193	-1.203540	-1.090754
C	-0.751104	1.979089	-1.278154
C	-1.778885	2.912723	-1.232926
C	0.462316	2.295282	-0.670651
C	1.519842	-3.107123	0.024387
C	-1.613564	4.138362	-0.601383
C	0.645597	3.511428	-0.033578
C	-0.398304	4.425539	-0.005113
C	2.646330	-3.237085	-0.789573
C	1.387796	-3.958976	1.127869
C	3.605953	-4.196139	-0.486871
C	2.350562	-4.908388	1.414862
C	3.474409	-5.035481	0.607874
H	-2.564548	0.185658	-0.280233
H	-1.326027	0.990851	1.525660
H	-0.323447	-0.442575	1.642345
H	-2.133349	-2.703272	-0.354421
H	-3.581812	-1.771992	-0.111136
H	-3.275647	-0.227981	2.375626
H	-1.972806	-0.821502	3.399000
H	-1.684672	-2.803008	2.011554
H	-3.427131	-2.658407	2.090847
H	-1.966674	0.608051	-2.370715
H	-0.272424	0.529256	-2.782131
H	-0.253181	-2.300694	0.522816
H	-2.732638	2.683582	-1.692779
H	1.283242	1.588884	-0.690325
H	-2.426926	4.850771	-0.573338
H	1.593079	3.743997	0.433349
H	2.788707	-2.610290	-1.653219
H	0.515568	-3.871671	1.766320
H	4.472336	-4.281746	-1.130045
H	2.218489	-5.550411	2.275906
H	4.230750	-5.776068	0.829831

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	1.734156
O2	C11	1.230340
N3	C5	1.464033
N3	C10	1.456049
N3	C11	1.364735
N4	H35	1.005507
N4	C11	1.366876
N4	C15	1.396651
C5	C6	1.540489
C5	C7	1.555913
C5	H24	1.089010
C6	H26	1.092623
C6	H25	1.090242
C6	C8	1.524914
C7	C9	1.535035
C7	H27	1.090315
C7	H28	1.090010
C8	C9	1.528579
C8	H30	1.090443
C8	H29	1.093312
C9	H32	1.090021
C9	H31	1.095102
C10	C12	1.507518
C10	H33	1.091229
C10	H34	1.086990
C12	C13	1.389263
C12	C14	1.393351
C13	C16	1.388657
C13	H36	1.083335
C14	H37	1.083192
C14	C17	1.385087
C15	C19	1.395850
C15	C20	1.400272
C16	H38	1.081606
C16	C18	1.383787
C17	H39	1.081587
C17	C18	1.387854
C19	H40	1.076581
C19	C21	1.390068
C20	H41	1.084446
C20	C22	1.382269
C21	C23	1.385736
C21	H42	1.082414
C22	H43	1.082143
C22	C23	1.389394
C23	H44	1.081566

Solvation input


CPCM Dielectric	-0.03435815Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1381.72557420	Eh
Nuclear Repulsion	2001.51760308	Eh
Electronic Energy	-3383.24317727	Eh
One Electron Energy	-5862.49497183	Eh
Two Electron Energy	2479.25179455	Eh
Potential Energy	-2758.57548831	Eh
Kinetic Energy	1376.84991412	Eh
Virial Ratio	2.00354117
Dispersion correction	-0.023207268	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.04010	7.68977	-2.35032
y	-27.50896	26.71327	-0.79569
z	5.81693	-4.52000	1.29693
μ [Debye]			7.11666

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1381.7255742	Eh
Final Single Point Energy	-1381.74878146
CPCM Dielectric	-0.03435815	Eh
Nuclear Repulsion	2001.51760308	Eh
Dispersion correction	-0.023207268	Eh

Report data

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