pefurazoate_CONF197_water

Title:	pefurazoate_CONF197_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210931
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C18H23N3O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
pefurazoate_CONF197_water
O	0.622301	-1.924015	-0.630569
O	-2.918984	2.237822	-0.983467
O	-0.324333	-2.773141	1.217683
O	-0.127882	1.106881	-2.408905
N	-0.773495	0.316059	-0.377444
N	1.349634	1.276327	-0.703581
N	3.538215	1.518054	-0.658834
C	-0.361163	-0.385566	0.834444
C	-1.342529	-0.236903	1.989105
C	-2.088573	-0.040537	-0.913939
C	-0.040139	-1.842339	0.507459
C	0.093088	0.891173	-1.236385
C	-1.486110	1.199474	2.465021
C	-3.130347	0.961814	-0.582281
C	1.185024	-3.178481	-1.054806
C	2.684794	-3.193645	-0.858299
C	-4.312871	0.872580	0.069189
C	3.160151	-3.108505	0.594079
C	1.636491	1.996279	0.435568
C	2.535096	1.021640	-1.321144
C	-4.870368	2.188417	0.073039
C	-3.979910	2.973287	-0.572327
C	2.987408	2.133211	0.437121
C	3.117055	-1.729661	1.173125
C	2.594130	-1.393904	2.347709
H	0.592837	0.022668	1.174254
H	-2.318328	-0.654719	1.733728
H	-0.963390	-0.842920	2.812893
H	-2.400247	-1.003027	-0.508057
H	-2.014027	-0.183714	-1.991689
H	-0.536652	1.591934	2.833826
H	-1.847172	1.869816	1.685798
H	-2.197714	1.251042	3.288538
H	0.941431	-3.265588	-2.112884
H	0.710146	-4.006237	-0.528613
H	3.144692	-2.394968	-1.447858
H	3.033585	-4.132707	-1.294230
H	-4.733724	-0.018938	0.505742
H	4.202441	-3.442289	0.613811
H	2.602819	-3.808726	1.222141
H	0.875756	2.379313	1.094461
H	2.597479	0.460362	-2.239904
H	-5.805868	2.503049	0.505708
H	-3.959756	4.024226	-0.810893
H	3.591291	2.651478	1.164178
H	3.591640	-0.956122	0.575062
H	2.642546	-0.375245	2.712713
H	2.111238	-2.119997	2.991588

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	C15	1.438860
O1	C11	1.319320
O2	C22	1.354810
O2	C14	1.354186
O3	C11	1.204814
O4	C12	1.212502
N5	C10	1.464383
N5	C8	1.459783
N5	C12	1.348889
N6	C12	1.418144
N6	C19	1.377780
N6	C20	1.360724
N7	C23	1.372197
N7	C20	1.300511
C8	C11	1.527142
C8	C9	1.522637
C8	H26	1.091898
C9	C13	1.519964
C9	H27	1.091774
C9	H28	1.090701
C10	C14	1.483239
C10	H29	1.090077
C10	H30	1.089771
C13	H31	1.091564
C13	H33	1.089596
C13	H32	1.089455
C14	C17	1.353048
C15	C16	1.512665
C15	H35	1.089756
C15	H34	1.089245
C16	C18	1.530560
C16	H36	1.094062
C16	H37	1.092487
C17	C21	1.429071
C17	H38	1.078193
C18	C24	1.496116
C18	H39	1.094609
C18	H40	1.093339
C19	C23	1.357840
C19	H41	1.076835
C20	H42	1.078445
C21	C22	1.351086
C21	H43	1.077662
C22	H44	1.077865
C23	H45	1.077909
C24	C25	1.328846
C24	H46	1.086864
C25	H48	1.083963
C25	H47	1.083161

Solvation input


CPCM Dielectric	-0.04086158Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
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	-1165.01419742	Eh
Nuclear Repulsion	2401.36348472	Eh
Electronic Energy	-3566.37768215	Eh
One Electron Energy	-6359.38977731	Eh
Two Electron Energy	2793.01209516	Eh
Potential Energy	-2325.06202715	Eh
Kinetic Energy	1160.04782972	Eh
Virial Ratio	2.00428117
Dispersion correction	-0.031669032	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.72350	-5.10378	-1.38028
y	-9.86607	8.93244	-0.93363
z	13.21984	-12.13467	1.08517
μ [Debye]			5.05455

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.01419742	Eh
Final Single Point Energy	-1165.04586646
CPCM Dielectric	-0.04086158	Eh
Nuclear Repulsion	2401.36348472	Eh
Dispersion correction	-0.031669032	Eh

Report data

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