dymron_CONF14_water

Title:	dymron_CONF14_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379545
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H20N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
dymron_CONF14_water
O	1.050678	-1.170365	1.801905
N	0.497145	-0.701718	-0.347197
N	-1.129974	-0.976635	1.292132
C	1.866827	-0.556419	-0.839915
C	2.604603	0.527681	-0.057232
C	1.749910	-0.090814	-2.294785
C	2.583110	-1.906649	-0.827054
C	3.937611	0.399820	0.318605
C	1.946963	1.720338	0.245753
C	0.197398	-0.954979	0.941846
C	4.594945	1.431158	0.980992
C	2.598599	2.749964	0.906248
C	3.930184	2.610329	1.278074
C	-2.262075	-0.699137	0.509748
C	-3.246611	0.139702	1.028101
C	-2.477424	-1.291878	-0.732581
C	-4.620425	-0.172292	-0.942572
C	-4.408221	0.386817	0.315898
C	-3.633044	-1.012741	-1.447985
C	-5.859441	0.134639	-1.728709
H	1.235122	-0.838054	-2.901779
H	1.202128	0.849800	-2.372479
H	2.741330	0.062757	-2.718623
H	2.765969	-2.280189	0.178541
H	3.542022	-1.843366	-1.341098
H	1.979078	-2.641663	-1.358778
H	-0.232514	-0.371101	-0.959989
H	4.484645	-0.508556	0.104838
H	0.907702	1.850305	-0.032025
H	5.631359	1.305001	1.267010
H	2.064626	3.664219	1.131772
H	4.440936	3.412063	1.795303
H	-3.102943	0.596708	1.999937
H	-1.762884	-1.994705	-1.140835
H	-5.160900	1.035633	0.747844
H	-3.774915	-1.484218	-2.413174
H	-6.710972	0.325105	-1.076003
H	-6.123419	-0.684295	-2.397321
H	-5.723091	1.024523	-2.347065
H	-1.271693	-0.940339	2.291521

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	C10	1.230520
N2	H27	1.008575
N2	C10	1.347450
N2	C4	1.462844
N3	C10	1.372984
N3	C14	1.403846
N3	H40	1.010040
C4	C7	1.528512
C4	C6	1.532026
C4	C5	1.527147
C5	C8	1.390867
C5	C9	1.395249
C6	H21	1.091703
C6	H23	1.089099
C6	H22	1.091264
C7	H25	1.089843
C7	H24	1.088205
C7	H26	1.089876
C8	C11	1.390864
C8	H28	1.081707
C9	C12	1.386006
C9	H29	1.083566
C11	H30	1.082532
C11	C13	1.385860
C12	H31	1.082520
C12	C13	1.389558
C13	H32	1.082206
C14	C16	1.393233
C14	C15	1.393432
C15	H33	1.083494
C15	C18	1.384788
C16	C19	1.387508
C16	H34	1.082222
C17	C20	1.499126
C17	C18	1.393334
C17	C19	1.391660
C18	H35	1.083543
C19	H36	1.083516
C20	H39	1.092176
C20	H37	1.089682
C20	H38	1.089669

Solvation input


CPCM Dielectric	-0.04025561Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
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	-844.70541510	Eh
Nuclear Repulsion	1498.35158445	Eh
Electronic Energy	-2343.05699955	Eh
One Electron Energy	-4120.61521475	Eh
Two Electron Energy	1777.55821520	Eh
Potential Energy	-1685.54390116	Eh
Kinetic Energy	840.83848606	Eh
Virial Ratio	2.00459890
Dispersion correction	-0.018351629	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.61488	0.92752	-1.68735
y	0.52630	0.14592	0.67222
z	-10.95498	9.09171	-1.86328
μ [Debye]			6.61397

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-844.7054151	Eh
Final Single Point Energy	-844.72376673
CPCM Dielectric	-0.04025561	Eh
Nuclear Repulsion	1498.35158445	Eh
Dispersion correction	-0.018351629	Eh

Report data

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