pefurazoate_CONF514_water

Title:	pefurazoate_CONF514_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435367
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H23N3O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
pefurazoate_CONF514_water
O	0.247363	-0.871443	1.103891
O	-1.545280	-0.482252	-1.733438
O	-1.068827	-0.328055	2.824990
O	-0.127631	2.708985	-1.888781
N	-0.479465	1.621811	0.074562
N	1.680681	2.253294	-0.602453
N	3.754752	1.585023	-0.282959
C	-0.094527	1.422243	1.469838
C	-0.734087	2.443706	2.405724
C	-1.891206	1.408008	-0.246021
C	-0.381001	-0.017840	1.884716
C	0.286843	2.216637	-0.860243
C	-0.411368	3.871901	1.996871
C	-2.177208	0.005819	-0.639226
C	0.030964	-2.277074	1.304041
C	0.727267	-3.012843	0.181998
C	-2.991687	-0.940557	-0.115665
C	0.355610	-4.494550	0.196142
C	2.479602	3.353469	-0.817266
C	2.509310	1.214942	-0.293260
C	-2.849322	-2.097080	-0.943767
C	-1.956970	-1.761878	-1.901598
C	3.746735	2.921759	-0.596049
C	1.028089	-5.244936	-0.907257
C	0.395289	-5.850755	-1.904717
H	0.985344	1.547807	1.559550
H	-1.814739	2.306437	2.472573
H	-0.341620	2.254276	3.405910
H	-2.190916	2.103588	-1.028597
H	-2.501837	1.652223	0.622577
H	-0.868107	4.145119	1.044497
H	-0.787676	4.571130	2.742910
H	0.665329	4.033722	1.913136
H	-1.042061	-2.480815	1.293202
H	0.425751	-2.573700	2.278448
H	1.810552	-2.895033	0.270745
H	0.431671	-2.580886	-0.776639
H	-3.613713	-0.831833	0.758118
H	-0.729413	-4.598840	0.108030
H	0.640665	-4.929599	1.159600
H	2.080607	4.318929	-1.077240
H	2.145804	0.214460	-0.122486
H	-3.339932	-3.049772	-0.830294
H	-1.536946	-2.298830	-2.736598
H	4.654951	3.500078	-0.642677
H	2.114217	-5.269251	-0.877863
H	0.934229	-6.370370	-2.686490
H	-0.686303	-5.848898	-1.978692

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	1.436206
O1	C11	1.316498
O2	C14	1.354565
O2	C22	1.354699
O3	C11	1.205592
O4	C12	1.213295
N5	C8	1.461095
N5	C10	1.463386
N5	C12	1.347185
N6	C12	1.417951
N6	C19	1.376519
N6	C20	1.363965
N7	C23	1.372936
N7	C20	1.299304
C8	H26	1.090842
C8	C9	1.525879
C8	C11	1.525788
C9	C13	1.520214
C9	H28	1.091002
C9	H27	1.091385
C10	C14	1.484096
C10	H29	1.089074
C10	H30	1.089483
C13	H31	1.090997
C13	H32	1.089543
C13	H33	1.092005
C14	C17	1.353928
C15	C16	1.511679
C15	H35	1.092389
C15	H34	1.092250
C16	H36	1.093280
C16	C18	1.527673
C16	H37	1.092222
C17	H38	1.078070
C17	C21	1.429534
C18	H40	1.094886
C18	C24	1.494254
C18	H39	1.093579
C19	C23	1.356811
C19	H41	1.076521
C20	H42	1.078084
C21	C22	1.351330
C21	H43	1.077588
C22	H44	1.077944
C23	H45	1.077721
C24	H46	1.086798
C24	C25	1.327546
C25	H47	1.082416
C25	H48	1.084120

Solvation input


CPCM Dielectric	-0.04271106Eh
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	-1165.01668144	Eh
Nuclear Repulsion	2353.13367297	Eh
Electronic Energy	-3518.15035441	Eh
One Electron Energy	-6262.24598301	Eh
Two Electron Energy	2744.09562859	Eh
Potential Energy	-2325.05345706	Eh
Kinetic Energy	1160.03677563	Eh
Virial Ratio	2.00429289
Dispersion correction	-0.029065662	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.65174	1.45381	-1.19793
y	-12.07483	11.48561	-0.58922
z	6.25582	-5.06238	1.19344
μ [Debye]			4.55153

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.01668144	Eh
Final Single Point Energy	-1165.0457471
CPCM Dielectric	-0.04271106	Eh
Nuclear Repulsion	2353.13367297	Eh
Dispersion correction	-0.029065662	Eh

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