pefurazoate_CONF2304_water

Title:	pefurazoate_CONF2304_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210922
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_CONF2304_water
O	0.784238	-1.513946	0.535835
O	-2.474785	0.259214	-1.425777
O	0.457076	-0.396965	-1.369292
O	-0.802803	2.786669	-1.920562
N	-0.260328	1.835848	0.080053
N	1.389816	2.682710	-1.352815
N	3.280279	2.734507	-2.478981
C	0.655201	0.857263	0.665170
C	0.476983	0.685715	2.170173
C	-1.679332	1.662807	0.403252
C	0.593521	-0.423621	-0.169388
C	0.017479	2.426222	-1.106456
C	0.622380	1.997804	2.924729
C	-2.244472	0.384751	-0.097948
C	0.754259	-2.781507	-0.143889
C	0.816973	-3.869065	0.901905
C	-2.522297	-0.786953	0.526492
C	-0.378712	-3.873168	1.855295
C	2.324938	3.244999	-0.512141
C	2.024546	2.399862	-2.521941
C	-2.943259	-1.696946	-0.489039
C	-2.886539	-1.006545	-1.650486
C	3.475814	3.272022	-1.231270
C	-0.268613	-4.964791	2.870115
C	-1.129187	-5.965441	3.014690
H	1.679137	1.213228	0.528751
H	-0.471824	0.205704	2.416239
H	1.253361	0.000261	2.508662
H	-2.228097	2.524494	0.027568
H	-1.790464	1.684135	1.485536
H	-0.154560	2.719329	2.671107
H	0.562157	1.822153	3.998243
H	1.587674	2.465574	2.724496
H	1.605090	-2.847332	-0.824561
H	-0.163270	-2.857990	-0.731575
H	1.750976	-3.788916	1.464870
H	0.860424	-4.820560	0.366700
H	-2.434342	-0.982388	1.583351
H	-1.306592	-3.980416	1.286258
H	-0.433177	-2.911022	2.373498
H	2.084487	3.607773	0.472950
H	1.519757	1.936234	-3.354235
H	-3.243672	-2.724691	-0.367129
H	-3.112338	-1.266715	-2.672072
H	4.433087	3.657609	-0.920148
H	0.599293	-4.918971	3.523270
H	-0.989116	-6.727214	3.771061
H	-2.011221	-6.056078	2.390678

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	1.438622
O1	C11	1.312448
O2	C14	1.353489
O2	C22	1.349882
O3	C11	1.207931
O4	C12	1.210600
N5	C10	1.465597
N5	C8	1.462253
N5	C12	1.354076
N6	C12	1.417670
N6	C19	1.377445
N6	C20	1.360052
N7	C23	1.372567
N7	C20	1.300269
C8	C11	1.530018
C8	C9	1.525197
C8	H26	1.092596
C9	C13	1.520550
C9	H27	1.091418
C9	H28	1.089580
C10	C14	1.484591
C10	H29	1.088479
C10	H30	1.088184
C13	H33	1.091190
C13	H31	1.090210
C13	H32	1.089455
C14	C17	1.356467
C15	C16	1.510100
C15	H35	1.092284
C15	H34	1.091586
C16	C18	1.529259
C16	H36	1.093488
C16	H37	1.092554
C17	C21	1.427095
C17	H38	1.078370
C18	C24	1.494531
C18	H40	1.094178
C18	H39	1.093740
C19	C23	1.357348
C19	H41	1.076952
C20	H42	1.078182
C21	C22	1.352342
C21	H43	1.077669
C22	H44	1.078106
C23	H45	1.077890
C24	C25	1.327701
C24	H46	1.087185
C25	H48	1.084246
C25	H47	1.082596

Solvation input


CPCM Dielectric	-0.04952730Eh
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	-1165.01707263	Eh
Nuclear Repulsion	2356.06099877	Eh
Electronic Energy	-3521.07807141	Eh
One Electron Energy	-6268.82734942	Eh
Two Electron Energy	2747.74927801	Eh
Potential Energy	-2325.06329225	Eh
Kinetic Energy	1160.04621962	Eh
Virial Ratio	2.00428505
Dispersion correction	-0.028787869	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.46399	0.04677	-0.41721
y	-20.38777	18.53308	-1.85469
z	23.45793	-19.73635	3.72158
μ [Debye]			10.62218

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.01707263	Eh
Final Single Point Energy	-1165.0458605
CPCM Dielectric	-0.0495273	Eh
Nuclear Repulsion	2356.06099877	Eh
Dispersion correction	-0.028787869	Eh

Report data

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