dymron_CONF9_water

Title:	dymron_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379539
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_CONF9_water
O	1.173768	-1.201181	1.653563
N	0.430204	-0.601453	-0.402619
N	-1.041621	-0.939373	1.363424
C	1.743633	-0.449644	-1.025642
C	2.593475	0.523232	-0.212995
C	1.499359	0.169418	-2.405160
C	2.405254	-1.814333	-1.221065
C	2.028083	1.714686	0.243420
C	3.937986	0.290606	0.054276
C	0.247873	-0.926226	0.890713
C	2.779851	2.636819	0.954117
C	4.695844	1.214641	0.765267
C	4.121026	2.389913	1.221677
C	-2.230882	-0.686011	0.659671
C	-3.277077	-1.603441	0.737575
C	-2.420182	0.484911	-0.067582
C	-4.663432	-0.208195	-0.675566
C	-4.473732	-1.359785	0.087279
C	-3.615892	0.703859	-0.738482
C	-5.957754	0.030725	-1.393426
H	0.882771	-0.488314	-3.021411
H	0.999055	1.135587	-2.330038
H	2.446932	0.319619	-2.920767
H	1.726298	-2.469801	-1.766529
H	2.657917	-2.296575	-0.278444
H	3.316950	-1.729748	-1.812240
H	-0.370528	-0.476377	-1.001709
H	0.981983	1.924211	0.052646
H	4.415465	-0.619628	-0.282109
H	2.316181	3.550478	1.303306
H	5.739030	1.006432	0.965544
H	4.708530	3.106322	1.780918
H	-3.148122	-2.513629	1.310386
H	-1.644932	1.240400	-0.102125
H	-5.272422	-2.087851	0.164958
H	-3.736511	1.617236	-1.308014
H	-6.797918	0.066888	-0.698360
H	-6.169842	-0.768236	-2.105715
H	-5.942019	0.969982	-1.944374
H	-1.139815	-1.443639	2.232896

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	1.230781
N2	C10	1.345894
N2	H27	1.007832
N2	C4	1.461608
N3	C10	1.373471
N3	H40	1.009905
N3	C14	1.404921
C4	C7	1.529153
C4	C6	1.531658
C4	C5	1.526144
C5	C8	1.395545
C5	C9	1.390417
C6	H23	1.089177
C6	H22	1.090610
C6	H21	1.092043
C7	H26	1.089877
C7	H24	1.090023
C7	H25	1.088545
C8	H28	1.083799
C8	C11	1.385848
C9	H29	1.081511
C9	C12	1.390575
C11	H30	1.082449
C11	C13	1.389713
C12	C13	1.385637
C12	H31	1.082450
C13	H32	1.082198
C14	C15	1.393654
C14	C16	1.391327
C15	H33	1.083136
C15	C18	1.383559
C16	C19	1.388441
C16	H34	1.083037
C17	C19	1.390374
C17	C20	1.499225
C17	C18	1.394302
C18	H35	1.083522
C19	H36	1.083131
C20	H39	1.089034
C20	H37	1.091009
C20	H38	1.091181

Solvation input


CPCM Dielectric	-0.04115404Eh
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	-844.70533720	Eh
Nuclear Repulsion	1501.80249979	Eh
Electronic Energy	-2346.50783699	Eh
One Electron Energy	-4127.60908160	Eh
Two Electron Energy	1781.10124460	Eh
Potential Energy	-1685.55454554	Eh
Kinetic Energy	840.84920834	Eh
Virial Ratio	2.00458599
Dispersion correction	-0.018687916	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.70524	1.76401	-1.94123
y	0.25164	-0.01319	0.23845
z	-11.18101	9.33321	-1.84780
μ [Debye]			6.83908

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-844.7053372	Eh
Final Single Point Energy	-844.72402512
CPCM Dielectric	-0.04115404	Eh
Nuclear Repulsion	1501.80249979	Eh
Dispersion correction	-0.018687916	Eh

Report data

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