dymron_CONF10_water

Title:	dymron_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379547
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_CONF10_water
O	1.027703	-1.082145	1.831820
N	0.476166	-0.628932	-0.320828
N	-1.152823	-0.897703	1.315960
C	1.843991	-0.535592	-0.828262
C	2.629793	0.523585	-0.058546
C	1.729346	-0.070961	-2.283511
C	2.510272	-1.911373	-0.815116
C	3.965680	0.352754	0.289783
C	2.017921	1.737745	0.255143
C	0.175195	-0.875873	0.968127
C	4.669558	1.363014	0.936616
C	2.717421	2.748129	0.896106
C	4.051233	2.565441	1.240807
C	-2.288045	-0.675436	0.521835
C	-3.298636	0.150678	1.013634
C	-2.479070	-1.302405	-0.706207
C	-4.650907	-0.248503	-0.956314
C	-4.461269	0.347572	0.290364
C	-3.638009	-1.070959	-1.435853
C	-5.908189	-0.012042	-1.738013
H	1.177692	-0.798296	-2.882206
H	1.219583	0.890835	-2.358174
H	2.721250	0.040808	-2.718771
H	1.875503	-2.624728	-1.340509
H	2.683022	-2.287023	0.191897
H	3.468387	-1.888191	-1.333919
H	-0.255101	-0.321717	-0.943117
H	4.477716	-0.574050	0.068468
H	0.979398	1.901944	-0.006344
H	5.706211	1.202438	1.204039
H	2.219507	3.681222	1.127013
H	4.598868	3.351057	1.744630
H	-3.171232	0.637979	1.972993
H	-1.740041	-1.989053	-1.097803
H	-5.233499	0.987545	0.700989
H	-3.757803	-1.562980	-2.393586
H	-6.791739	-0.305772	-1.169361
H	-5.911107	-0.575816	-2.669870
H	-6.029258	1.042861	-1.989498
H	-1.299470	-0.844591	2.313777

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	1.230969
N2	H27	1.008155
N2	C10	1.346465
N2	C4	1.461898
N3	C10	1.372988
N3	C14	1.403127
N3	H40	1.009933
C4	C7	1.528685
C4	C6	1.531919
C4	C5	1.527024
C5	C8	1.391082
C5	C9	1.395340
C6	H21	1.091684
C6	H23	1.088952
C6	H22	1.091093
C7	H26	1.089807
C7	H25	1.088591
C7	H24	1.089883
C8	C11	1.390850
C8	H28	1.081724
C9	C12	1.386005
C9	H29	1.083451
C11	H30	1.082566
C11	C13	1.385889
C12	H31	1.082543
C12	C13	1.389694
C13	H32	1.082097
C14	C16	1.392001
C14	C15	1.394857
C15	H33	1.083542
C15	C18	1.383330
C16	C19	1.388917
C16	H34	1.082126
C17	C20	1.499242
C17	C18	1.394802
C17	C19	1.390091
C18	H35	1.083752
C19	H36	1.083369
C20	H39	1.091202
C20	H37	1.091010
C20	H38	1.089131

Solvation input


CPCM Dielectric	-0.04052294Eh
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	-844.70530426	Eh
Nuclear Repulsion	1496.51958950	Eh
Electronic Energy	-2341.22489377	Eh
One Electron Energy	-4116.96831563	Eh
Two Electron Energy	1775.74342186	Eh
Potential Energy	-1685.54312841	Eh
Kinetic Energy	840.83782414	Eh
Virial Ratio	2.00459956
Dispersion correction	-0.018330813	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.78491	1.07524	-1.70967
y	0.05914	0.53422	0.59336
z	-11.01538	9.14007	-1.87531
μ [Debye]			6.62422

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-844.70530426	Eh
Final Single Point Energy	-844.72363508
CPCM Dielectric	-0.04052294	Eh
Nuclear Repulsion	1496.5195895	Eh
Dispersion correction	-0.018330813	Eh

Report data

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