lenacil_CONF3_water

Title:	lenacil_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402776
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_CONF3_water
O	0.116982	1.910701	-0.082542
O	-0.348778	-2.647652	0.043708
N	-0.168474	-0.359532	-0.006228
N	1.710292	-1.750620	0.002730
C	-1.642905	-0.234583	0.009514
C	-2.169588	0.448277	1.270586
C	-2.205572	0.377054	-1.272647
C	-3.695937	0.415439	1.276260
C	-3.731444	0.345443	-1.233443
C	-4.269175	1.042262	0.010833
C	2.036033	0.576857	-0.035549
C	2.527423	-0.672571	-0.018289
C	0.623246	0.798131	-0.045936
C	3.129753	1.597069	-0.102535
C	4.015018	-0.711502	-0.066696
C	4.383397	0.756434	0.223155
C	0.346714	-1.645032	0.014712
H	-2.005778	-1.260410	0.043495
H	-1.834350	1.483732	1.326083
H	-1.781746	-0.066463	2.152955
H	-1.842388	-0.186828	-2.135339
H	-1.872116	1.407284	-1.395774
H	-4.067299	0.934606	2.162384
H	-4.041779	-0.620722	1.355947
H	-4.078415	-0.693277	-1.244947
H	-4.128080	0.814815	-2.136220
H	-5.360608	0.997742	0.027571
H	-4.000841	2.103840	-0.022333
H	3.188265	2.045594	-1.098168
H	2.993761	2.416263	0.604735
H	4.441321	-1.411942	0.652676
H	4.338174	-1.036180	-1.059894
H	5.256534	1.077305	-0.341611
H	4.623535	0.861288	1.281256
H	2.091019	-2.686774	0.020351

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	1.222888
O2	C17	1.220572
N3	C17	1.385051
N3	C13	1.403061
N3	C5	1.479800
N4	H35	1.010766
N4	C17	1.367712
N4	C12	1.352899
C5	H18	1.088647
C5	C7	1.527950
C5	C6	1.527742
C6	C8	1.526713
C6	H19	1.089785
C6	H20	1.092682
C7	H21	1.092750
C7	C9	1.526703
C7	H22	1.089829
C8	H23	1.092090
C8	C10	1.524078
C8	H24	1.095256
C9	H25	1.095199
C9	C10	1.524117
C9	H26	1.092079
C10	H27	1.092469
C10	H28	1.095468
C11	C13	1.430048
C11	C14	1.497178
C11	C12	1.342696
C12	C15	1.488891
C14	H29	1.093565
C14	C16	1.544139
C14	H30	1.090781
C15	H32	1.093749
C15	H31	1.090801
C15	C16	1.540958
C16	H34	1.090063
C16	H33	1.088250

Solvation input


CPCM Dielectric	-0.03424261Eh
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	-766.33383947	Eh
Nuclear Repulsion	1270.64103599	Eh
Electronic Energy	-2036.97487546	Eh
One Electron Energy	-3563.90703122	Eh
Two Electron Energy	1526.93215576	Eh
Potential Energy	-1529.25279128	Eh
Kinetic Energy	762.91895181	Eh
Virial Ratio	2.00447608
Dispersion correction	-0.015877191	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.71332	10.02045	2.30713
y	5.62825	-6.51444	-0.88619
z	0.18899	-0.19773	-0.00874
μ [Debye]			6.28204

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-766.33383947	Eh
Final Single Point Energy	-766.34971666
CPCM Dielectric	-0.03424261	Eh
Nuclear Repulsion	1270.64103599	Eh
Dispersion correction	-0.015877191	Eh

Report data

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