pefurazoate_CONF64_water

Title:	pefurazoate_CONF64_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210878
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_CONF64_water
O	0.069170	-1.078325	0.198856
O	-3.666583	0.350381	0.136799
O	-1.442470	-1.086122	1.843861
O	0.202497	1.302814	-2.263101
N	-0.501794	1.606716	-0.117241
N	1.781098	1.482397	-0.656591
N	3.934067	1.014298	-0.692040
C	-0.358311	0.993766	1.208187
C	-1.162626	1.697990	2.291016
C	-1.871353	1.818293	-0.587653
C	-0.668848	-0.502126	1.127318
C	0.436286	1.435930	-1.082053
C	-0.808988	3.169773	2.429997
C	-2.666652	0.570104	-0.754256
C	-0.125060	-2.477769	-0.065009
C	0.854200	-2.888740	-1.137707
C	-2.604209	-0.464443	-1.629378
C	2.320437	-2.841342	-0.702258
C	2.363276	2.254304	0.327296
C	2.783594	0.765464	-1.239195
C	-3.627848	-1.381020	-1.246428
C	-4.235990	-0.833421	-0.169187
C	3.683301	1.949143	0.283508
C	2.622868	-3.801672	0.402121
C	3.057444	-3.458911	1.608868
H	0.689367	1.052542	1.508875
H	-2.235378	1.576587	2.138788
H	-0.937108	1.191285	3.230224
H	-1.823342	2.366180	-1.525865
H	-2.375248	2.479992	0.116405
H	0.249757	3.307343	2.654266
H	-1.037462	3.746591	1.533825
H	-1.371921	3.613779	3.250376
H	-1.152793	-2.638386	-0.396935
H	0.029455	-3.050465	0.852239
H	0.708986	-2.267334	-2.025134
H	0.595047	-3.908497	-1.434229
H	-1.907808	-0.566496	-2.445319
H	2.597676	-1.830051	-0.397618
H	2.938550	-3.084286	-1.571330
H	1.814557	2.966098	0.919119
H	2.603810	0.080465	-2.051896
H	-3.875134	-2.320392	-1.712922
H	-5.057129	-1.150144	0.452977
H	4.470171	2.359311	0.894859
H	2.459119	-4.853176	0.180046
H	3.262782	-4.200096	2.370581
H	3.233950	-2.423728	1.879040

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	1.437287
O1	C11	1.318604
O2	C14	1.357247
O2	C22	1.348792
O3	C11	1.205395
O4	C12	1.211302
N5	C8	1.467329
N5	C10	1.463470
N5	C12	1.356475
N6	C12	1.411275
N6	C19	1.379422
N6	C20	1.363238
N7	C23	1.374232
N7	C20	1.298031
C8	C11	1.529923
C8	C9	1.521635
C8	H26	1.091557
C9	C13	1.520040
C9	H28	1.090743
C9	H27	1.090279
C10	C14	1.489373
C10	H30	1.089703
C10	H29	1.087533
C13	H31	1.090946
C13	H32	1.089974
C13	H33	1.089521
C14	C17	1.356475
C15	C16	1.509479
C15	H35	1.092337
C15	H34	1.091883
C16	C18	1.530266
C16	H37	1.093156
C16	H36	1.093050
C17	C21	1.426394
C17	H38	1.077566
C18	C24	1.494440
C18	H40	1.093788
C18	H39	1.091960
C19	C23	1.355547
C19	H41	1.076103
C20	H42	1.077974
C21	C22	1.352830
C21	H43	1.077584
C22	H44	1.077808
C23	H45	1.077568
C24	C25	1.327622
C24	H46	1.087102
C25	H48	1.084321
C25	H47	1.082463

Solvation input


CPCM Dielectric	-0.04015203Eh
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	-1165.01596929	Eh
Nuclear Repulsion	2412.77123828	Eh
Electronic Energy	-3577.78720757	Eh
One Electron Energy	-6382.19074176	Eh
Two Electron Energy	2804.40353419	Eh
Potential Energy	-2325.06503049	Eh
Kinetic Energy	1160.04906120	Eh
Virial Ratio	2.00428164
Dispersion correction	-0.030687994	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.63234	-4.80419	-1.17185
y	-6.67617	6.89748	0.22132
z	7.92735	-7.20586	0.72149
μ [Debye]			3.54283

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.01596929	Eh
Final Single Point Energy	-1165.04665729
CPCM Dielectric	-0.04015203	Eh
Nuclear Repulsion	2412.77123828	Eh
Dispersion correction	-0.030687994	Eh

Report data

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