lenacil_CONF2_water

Title:	lenacil_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402777
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H18N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
lenacil_CONF2_water
O	0.443088	2.189782	0.005380
O	-0.620785	-2.268544	-0.000301
N	-0.140896	-0.028379	0.001660
N	1.538386	-1.649955	-0.001428
C	-1.573427	0.337152	-0.000573
C	-2.302814	-0.089309	-1.273516
C	-2.308109	-0.091197	1.268622
C	-3.727018	0.461112	-1.260476
C	-3.732251	0.459306	1.250334
C	-4.477979	0.028033	-0.006947
C	2.170812	0.613497	0.003364
C	2.490693	-0.690507	-0.000292
C	0.800633	1.018635	0.003664
C	3.381602	1.491303	-0.000604
C	3.954972	-0.942922	-0.007659
C	4.557900	0.480305	0.019470
C	0.198170	-1.365973	0.000058
H	-1.567945	1.425944	0.000235
H	-2.340896	-1.175572	-1.359215
H	-1.765282	0.286620	-2.147440
H	-1.774300	0.283286	2.145448
H	-2.346514	-1.177588	1.352395
H	-4.254206	0.127656	-2.156881
H	-3.698658	1.555116	-1.305881
H	-3.704052	1.553250	1.297372
H	-4.263224	0.124695	2.144041
H	-5.488817	0.442367	-0.008787
H	-4.587790	-1.061917	-0.007947
H	3.414007	2.132138	-0.884241
H	3.405563	2.155767	0.865443
H	4.250032	-1.545094	0.854235
H	4.242231	-1.508692	-0.896725
H	5.214038	0.632952	-0.835008
H	5.164826	0.616603	0.912345
H	1.790512	-2.628909	-0.004148

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C13	1.224511
O2	C17	1.218738
N3	C17	1.379901
N3	C13	1.408091
N3	C5	1.478433
N4	C12	1.351825
N4	H35	1.010903
N4	C17	1.369973
C5	H18	1.088806
C5	C7	1.527775
C5	C6	1.527828
C6	H19	1.090304
C6	H20	1.092706
C6	C8	1.526922
C7	H21	1.092709
C7	H22	1.090293
C7	C9	1.526947
C8	H24	1.095313
C8	C10	1.524085
C8	H23	1.092091
C9	H25	1.095318
C9	C10	1.524094
C9	H26	1.092066
C10	H28	1.095468
C10	H27	1.092460
C11	C13	1.428820
C11	C14	1.495517
C11	C12	1.342670
C12	C15	1.485894
C14	C16	1.551192
C14	H29	1.092032
C14	H30	1.091844
C15	C16	1.545909
C15	H32	1.092269
C15	H31	1.092031
C16	H34	1.088192
C16	H33	1.088095

Solvation input


CPCM Dielectric	-0.03435717Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-766.33391434	Eh
Nuclear Repulsion	1268.18265978	Eh
Electronic Energy	-2034.51657412	Eh
One Electron Energy	-3558.97104228	Eh
Two Electron Energy	1524.45446816	Eh
Potential Energy	-1529.25142163	Eh
Kinetic Energy	762.91750729	Eh
Virial Ratio	2.00447808
Dispersion correction	-0.015830159	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.90337	10.06982	2.16644
y	2.23287	-3.51283	-1.27996
z	-0.03216	0.02069	-0.01146
μ [Debye]			6.39600

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-766.33391434	Eh
Final Single Point Energy	-766.3497445
CPCM Dielectric	-0.03435717	Eh
Nuclear Repulsion	1268.18265978	Eh
Dispersion correction	-0.015830159	Eh

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