pefurazoate_CONF2390_water

Title:	pefurazoate_CONF2390_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210918
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_CONF2390_water
O	0.269654	-1.958445	0.203362
O	-2.375674	2.979580	0.202222
O	-0.859742	-2.668089	-1.588149
O	0.784545	-0.027275	-1.958019
N	-0.573762	0.572214	-0.265062
N	1.284657	1.895243	-0.866943
N	3.155808	3.059149	-0.835590
C	-1.451029	-0.555467	-0.566592
C	-2.415176	-0.276809	-1.717933
C	-0.837873	1.263452	0.995213
C	-0.646025	-1.837462	-0.741107
C	0.480837	0.749882	-1.072026
C	-3.666511	-1.139820	-1.658745
C	-2.174632	1.908028	1.006391
C	1.156062	-3.085236	0.136323
C	2.146785	-2.969360	1.272674
C	-3.321091	1.605060	1.660045
C	3.162058	-4.111006	1.213957
C	0.919465	3.215166	-0.700872
C	2.645158	1.871734	-0.958777
C	-4.294362	2.558851	1.231904
C	-3.664467	3.362811	0.346923
C	2.086086	3.906664	-0.686090
C	4.168026	-4.028813	2.316372
C	4.366123	-4.965996	3.235757
H	-2.051263	-0.714001	0.335832
H	-2.714269	0.770616	-1.648796
H	-1.911286	-0.392599	-2.678513
H	-0.045609	1.978231	1.208792
H	-0.809141	0.529147	1.802166
H	-3.446757	-2.201413	-1.758971
H	-4.195445	-0.994469	-0.714685
H	-4.351912	-0.869667	-2.461738
H	1.672002	-3.085181	-0.827070
H	0.582901	-4.011743	0.214865
H	1.620478	-2.993204	2.229996
H	2.668352	-2.010400	1.211837
H	-3.457740	0.798065	2.362059
H	3.682826	-4.068696	0.251497
H	2.647068	-5.074551	1.251879
H	-0.103333	3.544112	-0.651935
H	3.197448	0.954813	-1.089100
H	-5.323776	2.630685	1.542178
H	-3.982910	4.214489	-0.231961
H	2.213669	4.972041	-0.583814
H	4.767281	-3.122530	2.349042
H	5.111270	-4.849464	4.012317
H	3.793316	-5.886525	3.246606

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	1.435225
O1	C11	1.321032
O2	C14	1.354743
O2	C22	1.352328
O3	C11	1.205444
O4	C12	1.217044
N5	C10	1.461457
N5	C8	1.460199
N5	C12	1.339752
N6	C12	1.414227
N6	C19	1.379544
N6	C20	1.363800
N7	C23	1.372930
N7	C20	1.298419
C8	C9	1.527356
C8	C11	1.523810
C8	H26	1.095346
C9	C13	1.521227
C9	H27	1.091483
C9	H28	1.090883
C10	C14	1.484092
C10	H30	1.091422
C10	H29	1.088213
C13	H32	1.091855
C13	H33	1.089750
C13	H31	1.088723
C14	C17	1.354039
C15	C16	1.512036
C15	H34	1.092850
C15	H35	1.092290
C16	C18	1.528915
C16	H37	1.093315
C16	H36	1.092718
C17	C21	1.428383
C17	H38	1.078303
C18	C24	1.494673
C18	H39	1.095134
C18	H40	1.093193
C19	C23	1.356242
C19	H41	1.075507
C20	H42	1.078310
C21	C22	1.351411
C21	H43	1.077554
C22	H44	1.077900
C23	H45	1.077852
C24	C25	1.327714
C24	H46	1.086979
C25	H48	1.084251
C25	H47	1.082529

Solvation input


CPCM Dielectric	-0.04588245Eh
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	-1165.01772286	Eh
Nuclear Repulsion	2260.66396533	Eh
Electronic Energy	-3425.68168820	Eh
One Electron Energy	-6077.49911001	Eh
Two Electron Energy	2651.81742181	Eh
Potential Energy	-2325.05010422	Eh
Kinetic Energy	1160.03238135	Eh
Virial Ratio	2.00429759
Dispersion correction	-0.024690099	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.59142	-1.68575	-2.27718
y	-18.66094	19.06600	0.40506
z	9.02034	-6.45821	2.56213
μ [Debye]			8.77348

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.01772286	Eh
Final Single Point Energy	-1165.04241296
CPCM Dielectric	-0.04588245	Eh
Nuclear Repulsion	2260.66396533	Eh
Dispersion correction	-0.024690099	Eh

Report data

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