pefurazoate_CONF346_water

Title:	pefurazoate_CONF346_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435381
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_CONF346_water
O	0.537857	-1.968298	0.260550
O	-2.604177	0.211789	-1.393080
O	0.136219	-0.815261	-1.604880
O	-0.193146	3.774811	-0.214924
N	-0.126026	1.507484	-0.042092
N	1.660477	2.722938	-0.971618
N	3.305459	2.284049	-2.371162
C	0.702299	0.388583	0.402786
C	0.662979	0.199106	1.921495
C	-1.534197	1.483216	0.376950
C	0.394849	-0.857395	-0.425572
C	0.381109	2.716960	-0.369333
C	1.036586	1.468051	2.671553
C	-2.235326	0.264851	-0.089389
C	0.331402	-3.213923	-0.426042
C	0.631037	-4.351612	0.520627
C	-2.576390	-0.891109	0.530147
C	-0.368706	-4.551222	1.657767
C	2.582533	3.735988	-0.819203
C	2.151350	1.883893	-1.932016
C	-3.180245	-1.719405	-0.462447
C	-3.162838	-0.998677	-1.606924
C	3.589517	3.434123	-1.674631
C	-0.376785	-3.474496	2.696168
C	-1.469335	-2.950630	3.238742
H	1.742766	0.617971	0.158776
H	-0.307142	-0.172101	2.254645
H	1.382426	-0.580339	2.171680
H	-2.023570	2.369402	-0.021817
H	-1.615537	1.545044	1.463775
H	1.083664	1.268502	3.741923
H	2.017730	1.838676	2.368293
H	0.317301	2.276617	2.531834
H	0.993690	-3.262926	-1.292563
H	-0.700500	-3.260281	-0.783379
H	1.644360	-4.244958	0.917899
H	0.641522	-5.258041	-0.088882
H	-2.399310	-1.136954	1.564516
H	-0.110483	-5.495435	2.148656
H	-1.374859	-4.685227	1.250720
H	2.451657	4.540570	-0.116462
H	1.602835	1.027861	-2.290242
H	-3.571198	-2.715810	-0.336990
H	-3.511193	-1.200332	-2.607046
H	4.505934	3.979854	-1.828550
H	0.595375	-3.138309	3.046506
H	-1.411980	-2.199691	4.016431
H	-2.463561	-3.254603	2.930566

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	1.437224
O1	C11	1.313514
O2	C22	1.350207
O2	C14	1.355904
O3	C11	1.208070
O4	C12	1.213532
N5	C10	1.469398
N5	C12	1.351704
N5	C8	1.461499
N6	C19	1.378292
N6	C20	1.366498
N6	C12	1.414060
N7	C23	1.374232
N7	C20	1.298053
C8	C9	1.530988
C8	H26	1.093038
C8	C11	1.527470
C9	H28	1.089831
C9	C13	1.520655
C9	H27	1.090834
C10	H29	1.088038
C10	H30	1.091617
C10	C14	1.481036
C13	H31	1.089829
C13	H32	1.091775
C13	H33	1.091179
C14	C17	1.355136
C15	H34	1.091735
C15	C16	1.510066
C15	H35	1.093005
C16	H36	1.093629
C16	H37	1.092348
C16	C18	1.527225
C17	H38	1.077829
C17	C21	1.426870
C18	C24	1.495888
C18	H39	1.095075
C18	H40	1.093613
C19	H41	1.076255
C19	C23	1.355321
C20	H42	1.077954
C21	C22	1.352619
C21	H43	1.077686
C22	H44	1.078082
C23	H45	1.077652
C24	C25	1.327587
C24	H46	1.086671
C25	H47	1.082589
C25	H48	1.084370

Solvation input


CPCM Dielectric	-0.04301414Eh
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	-1165.01545686	Eh
Nuclear Repulsion	2378.47026942	Eh
Electronic Energy	-3543.48572628	Eh
One Electron Energy	-6313.42914474	Eh
Two Electron Energy	2769.94341846	Eh
Potential Energy	-2325.04250521	Eh
Kinetic Energy	1160.02704836	Eh
Virial Ratio	2.00430025
Dispersion correction	-0.030397384	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.73404	0.30803	-0.42601
y	-19.77358	17.02255	-2.75103
z	19.74455	-17.23693	2.50763
μ [Debye]			9.52338

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.01545686	Eh
Final Single Point Energy	-1165.04585424
CPCM Dielectric	-0.04301414	Eh
Nuclear Repulsion	2378.47026942	Eh
Dispersion correction	-0.030397384	Eh

Report data

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