dymron_CONF8_water

Title:	dymron_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379540
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_CONF8_water
O	1.227688	-0.984416	-1.880400
N	0.446548	-0.849918	0.244645
N	-0.987990	-0.722495	-1.575189
C	1.741589	-0.780839	0.919404
C	2.552652	0.394201	0.379482
C	2.472982	-2.119011	0.816373
C	1.438751	-0.507314	2.395916
C	3.919050	0.304060	0.136807
C	1.926053	1.623072	0.168932
C	0.291127	-0.853927	-1.092354
C	4.639675	1.406234	-0.310791
C	2.640532	2.722742	-0.279964
C	4.004701	2.619352	-0.523834
C	-2.176731	-0.510826	-0.859231
C	-3.299266	-1.280918	-1.159299
C	-2.289590	0.487680	0.104534
C	-4.612350	-0.093019	0.494812
C	-4.496306	-1.064270	-0.499095
C	-3.487309	0.672980	0.781132
C	-5.912818	0.124641	1.208469
H	3.362212	-2.132538	1.446732
H	1.817346	-2.916368	1.166377
H	2.777928	-2.352402	-0.202202
H	0.878439	0.419910	2.525129
H	2.366654	-0.421999	2.959736
H	0.855663	-1.322424	2.829479
H	-0.369207	-0.794574	0.833777
H	4.443670	-0.629898	0.286262
H	0.862340	1.726296	0.349843
H	5.701185	1.307627	-0.498485
H	2.129688	3.663308	-0.441889
H	4.563712	3.475577	-0.878305
H	-3.231148	-2.053823	-1.915312
H	-1.453083	1.140044	0.322755
H	-5.355099	-1.673881	-0.754665
H	-3.545446	1.447404	1.536586
H	-5.800920	0.819731	2.039538
H	-6.312405	-0.809409	1.605356
H	-6.669733	0.534110	0.536783
H	-1.091390	-1.021853	-2.534091

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	1.230931
N2	H27	1.007768
N2	C10	1.346008
N2	C4	1.461918
N3	C14	1.403747
N3	C10	1.373515
N3	H40	1.009851
C4	C7	1.531866
C4	C6	1.528481
C4	C5	1.526453
C5	C8	1.390705
C5	C9	1.395379
C6	H23	1.088558
C6	H21	1.090076
C6	H22	1.090018
C7	H25	1.089117
C7	H24	1.091050
C7	H26	1.091958
C8	C11	1.390839
C8	H28	1.081592
C9	H29	1.083914
C9	C12	1.386096
C11	H30	1.082477
C11	C13	1.385725
C12	H31	1.082518
C12	C13	1.389647
C13	H32	1.082250
C14	C16	1.392334
C14	C15	1.393975
C15	C18	1.384092
C15	H33	1.083318
C16	H34	1.083025
C16	C19	1.388039
C17	C20	1.499300
C17	C19	1.390845
C17	C18	1.394506
C18	H35	1.083728
C19	H36	1.083431
C20	H39	1.091672
C20	H37	1.089196
C20	H38	1.090705

Solvation input


CPCM Dielectric	-0.04178611Eh
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	-844.70559566	Eh
Nuclear Repulsion	1505.36664900	Eh
Electronic Energy	-2350.07224466	Eh
One Electron Energy	-4134.62635838	Eh
Two Electron Energy	1784.55411372	Eh
Potential Energy	-1685.54465990	Eh
Kinetic Energy	840.83906424	Eh
Virial Ratio	2.00459842
Dispersion correction	-0.018874838	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.81552	1.86481	-1.95071
y	-1.40706	1.44506	0.03800
z	10.85003	-9.04778	1.80224
μ [Debye]			6.75123

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-844.70559566	Eh
Final Single Point Energy	-844.7244705
CPCM Dielectric	-0.04178611	Eh
Nuclear Repulsion	1505.366649	Eh
Dispersion correction	-0.018874838	Eh

Report data

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