dymron_CONF7_water

Title:	dymron_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379541
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_CONF7_water
O	0.976533	-0.644378	2.034527
N	0.445206	-0.706078	-0.168213
N	-1.189931	-0.449615	1.464443
C	1.812797	-0.789341	-0.677534
C	2.643942	0.370896	-0.136309
C	1.711956	-0.631750	-2.197757
C	2.416136	-2.160940	-0.373046
C	3.946763	0.201478	0.319354
C	2.110885	1.660422	-0.141833
C	0.134658	-0.606865	1.136816
C	4.696752	1.286451	0.760587
C	2.854464	2.743660	0.299877
C	4.155043	2.561784	0.755070
C	-2.312751	-0.402490	0.623993
C	-2.374570	0.422036	-0.495846
C	-3.435403	-1.158701	0.960300
C	-4.642215	-0.309003	-0.960241
C	-3.519643	0.445989	-1.281587
C	-4.580309	-1.101166	0.185879
C	-5.886421	-0.262809	-1.795720
H	1.112386	-1.435147	-2.631311
H	1.256898	0.320551	-2.472839
H	2.703597	-0.674585	-2.646183
H	1.749350	-2.938587	-0.745908
H	2.567455	-2.326222	0.692422
H	3.375453	-2.290671	-0.874023
H	-0.293898	-0.761320	-0.851661
H	4.397772	-0.781274	0.342284
H	1.097620	1.824850	-0.489781
H	5.706729	1.126342	1.115777
H	2.416354	3.733499	0.290030
H	4.735093	3.405212	1.106345
H	-1.545285	1.069091	-0.753568
H	-3.407549	-1.795855	1.836075
H	-3.538802	1.086100	-2.155459
H	-5.438573	-1.697821	0.471941
H	-5.721978	0.278389	-2.726620
H	-6.701347	0.233690	-1.265752
H	-6.235987	-1.264609	-2.048200
H	-1.379768	-0.641406	2.437655

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	1.231278
N2	H27	1.008180
N2	C10	1.345133
N2	C4	1.461727
N3	C14	1.403318
N3	C10	1.373537
N3	H40	1.009932
C4	C7	1.529057
C4	C6	1.531692
C4	C5	1.526393
C5	C8	1.390566
C5	C9	1.395370
C6	H23	1.089161
C6	H21	1.092200
C6	H22	1.090699
C7	H24	1.090121
C7	H25	1.088778
C7	H26	1.089999
C8	C11	1.390804
C8	H28	1.081544
C9	H29	1.083887
C9	C12	1.386154
C11	C13	1.385624
C11	H30	1.082519
C12	C13	1.389887
C12	H31	1.082506
C13	H32	1.082231
C14	C15	1.392014
C14	C16	1.394742
C15	H33	1.082966
C15	C18	1.388940
C16	H34	1.083385
C16	C19	1.383419
C17	C20	1.499402
C17	C18	1.390483
C17	C19	1.394613
C18	H35	1.083403
C19	H36	1.083718
C20	H38	1.091550
C20	H37	1.089271
C20	H39	1.090663

Solvation input


CPCM Dielectric	-0.04140320Eh
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	-844.70547845	Eh
Nuclear Repulsion	1499.37861940	Eh
Electronic Energy	-2344.08409785	Eh
One Electron Energy	-4122.73479506	Eh
Two Electron Energy	1778.65069721	Eh
Potential Energy	-1685.54273092	Eh
Kinetic Energy	840.83725247	Eh
Virial Ratio	2.00460045
Dispersion correction	-0.018589788	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.85604	1.12123	-1.73481
y	-3.13179	2.84358	-0.28821
z	-10.83858	8.86349	-1.97509
μ [Debye]			6.72190

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-844.70547845	Eh
Final Single Point Energy	-844.72406824
CPCM Dielectric	-0.0414032	Eh
Nuclear Repulsion	1499.3786194	Eh
Dispersion correction	-0.018589788	Eh

Report data

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