pefurazoate_CONF452_water

Title:	pefurazoate_CONF452_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435370
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_CONF452_water
O	0.268141	-0.728724	0.797249
O	-3.484647	0.159197	0.120038
O	-1.324466	-0.550248	2.354859
O	0.519081	0.966937	-2.090066
N	-0.482160	1.701195	-0.176271
N	1.854720	1.646974	-0.396376
N	3.984275	1.294780	0.042935
C	-0.460147	1.446059	1.268600
C	-1.470617	2.274333	2.048641
C	-1.793078	1.627685	-0.825597
C	-0.589254	-0.054079	1.539178
C	0.583290	1.391804	-0.957236
C	-1.273290	3.770249	1.865540
C	-2.443786	0.290197	-0.741815
C	0.254279	-2.162351	0.843350
C	1.112978	-2.660541	-0.297320
C	-2.197972	-0.903497	-1.337138
C	1.097453	-4.179567	-0.358213
C	2.267848	2.700683	0.390988
C	2.937052	0.839585	-0.575669
C	-3.141630	-1.827919	-0.799197
C	-3.893065	-1.125625	0.079811
C	3.579445	2.463408	0.641449
C	1.896350	-4.781949	-1.469854
C	2.597685	-4.128284	-2.389105
H	0.524426	1.714849	1.656886
H	-2.495443	1.992448	1.805296
H	-1.335582	2.025988	3.101948
H	-1.671166	1.923869	-1.864576
H	-2.438991	2.380459	-0.374654
H	-0.270329	4.080516	2.163507
H	-1.429259	4.093386	0.835791
H	-1.980400	4.320009	2.486000
H	-0.772451	-2.521142	0.744757
H	0.642536	-2.497797	1.807777
H	2.138753	-2.304064	-0.167543
H	0.741173	-2.244158	-1.238036
H	-1.431531	-1.103036	-2.067974
H	0.065745	-4.537584	-0.447510
H	1.458408	-4.594423	0.589137
H	1.626884	3.524513	0.654830
H	2.889965	-0.067246	-1.157048
H	-3.243993	-2.873850	-1.038285
H	-4.722576	-1.390312	0.715294
H	4.257894	3.074984	1.213584
H	1.880451	-5.867117	-1.505357
H	3.141510	-4.662654	-3.157309
H	2.663803	-3.047394	-2.421884

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	1.434435
O1	C11	1.319368
O2	C22	1.348774
O2	C14	1.357698
O3	C11	1.205013
O4	C12	1.211585
N5	C8	1.467389
N5	C10	1.464764
N5	C12	1.356766
N6	C20	1.362155
N6	C12	1.412873
N6	C19	1.378738
N7	C23	1.373972
N7	C20	1.298672
C8	C9	1.521694
C8	C11	1.529802
C8	H26	1.091970
C9	H27	1.090387
C9	H28	1.090580
C9	C13	1.519944
C10	H29	1.087228
C10	H30	1.089597
C10	C14	1.489736
C13	H31	1.091321
C13	H33	1.089592
C13	H32	1.090471
C14	C17	1.356370
C15	C16	1.512179
C15	H35	1.092423
C15	H34	1.092074
C16	H37	1.093874
C16	H36	1.093678
C16	C18	1.520325
C17	H38	1.077668
C17	C21	1.426333
C18	H40	1.095384
C18	C24	1.495609
C18	H39	1.095706
C19	C23	1.356214
C19	H41	1.076635
C20	H42	1.078221
C21	C22	1.352970
C21	H43	1.077781
C22	H44	1.077955
C23	H45	1.077802
C24	C25	1.328221
C24	H46	1.085865
C25	H48	1.083406
C25	H47	1.082328

Solvation input


CPCM Dielectric	-0.04091102Eh
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	-1165.01524602	Eh
Nuclear Repulsion	2390.19185126	Eh
Electronic Energy	-3555.20709728	Eh
One Electron Energy	-6336.78226094	Eh
Two Electron Energy	2781.57516365	Eh
Potential Energy	-2325.04595678	Eh
Kinetic Energy	1160.03071075	Eh
Virial Ratio	2.00429690
Dispersion correction	-0.029907951	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.21502	-1.69135	-1.47633
y	-7.62775	7.94658	0.31883
z	2.14525	-1.37482	0.77043
μ [Debye]			4.30965

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.01524602	Eh
Final Single Point Energy	-1165.04515398
CPCM Dielectric	-0.04091102	Eh
Nuclear Repulsion	2390.19185126	Eh
Dispersion correction	-0.029907951	Eh

Report data

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