pefurazoate_CONF1688_water

Title:	pefurazoate_CONF1688_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435402
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_CONF1688_water
O	0.573374	-1.484226	0.820646
O	-2.323271	-0.133555	-1.628177
O	0.555360	-0.781148	-1.296398
O	-0.527230	3.903352	-0.984291
N	-0.246945	1.747825	-0.314603
N	1.532157	2.999613	-1.212318
N	3.476143	3.966657	-1.589632
C	0.616679	0.859079	0.460669
C	0.382043	0.985538	1.967152
C	-1.690993	1.622957	-0.076783
C	0.552415	-0.555841	-0.110088
C	0.176302	2.927215	-0.820156
C	0.515649	2.424468	2.443473
C	-2.187494	0.251547	-0.334887
C	0.497292	-2.860741	0.414338
C	0.055857	-3.672681	1.610433
C	-2.543601	-0.767182	0.484980
C	-0.039108	-5.145893	1.244179
C	2.311454	2.064328	-1.862778
C	2.289494	4.127439	-1.087934
C	-2.907480	-1.858748	-0.359458
C	-2.747590	-1.415252	-1.627301
C	3.496500	2.684721	-2.084496
C	-0.530774	-6.046415	2.332345
C	-0.898470	-5.684758	3.556418
H	1.653555	1.161750	0.295435
H	-0.585346	0.576208	2.262880
H	1.134982	0.376279	2.467413
H	-2.205475	2.330355	-0.724235
H	-1.939182	1.903715	0.949070
H	0.493612	2.462952	3.532291
H	1.460683	2.868031	2.121909
H	-0.292224	3.065975	2.087328
H	1.478675	-3.178839	0.054191
H	-0.217106	-2.966153	-0.404150
H	-0.917822	-3.309404	1.951314
H	0.758549	-3.537656	2.436671
H	-2.540324	-0.748516	1.563098
H	0.938920	-5.510179	0.911353
H	-0.695321	-5.272527	0.375532
H	1.949498	1.088611	-2.136988
H	1.920628	5.018175	-0.604991
H	-3.239352	-2.839163	-0.059368
H	-2.901172	-1.873960	-2.590750
H	4.362656	2.280153	-2.582533
H	-0.585390	-7.097236	2.063920
H	-1.244043	-6.418665	4.273082
H	-0.871511	-4.657308	3.898414

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	C11	1.314764
O1	C15	1.437243
O2	C22	1.350109
O2	C14	1.356222
O3	C11	1.207519
O4	C12	1.214389
N5	C10	1.468818
N5	C12	1.351178
N5	C8	1.461767
N6	C20	1.364193
N6	C19	1.380275
N6	C12	1.413285
N7	C20	1.298340
N7	C23	1.374287
C8	H26	1.092714
C8	C9	1.529881
C8	C11	1.527053
C9	H28	1.090126
C9	C13	1.521595
C9	H27	1.091260
C10	H30	1.092153
C10	C14	1.481181
C10	H29	1.088254
C13	H32	1.092356
C13	H31	1.089721
C13	H33	1.091343
C14	C17	1.355287
C15	C16	1.511540
C15	H34	1.092705
C15	H35	1.091512
C16	H37	1.093013
C16	H36	1.093719
C16	C18	1.521024
C17	H38	1.078285
C17	C21	1.427235
C18	H40	1.095992
C18	C24	1.495587
C18	H39	1.095453
C19	C23	1.355869
C19	H41	1.076210
C20	H42	1.078289
C21	C22	1.352656
C21	H43	1.077686
C22	H44	1.078070
C23	H45	1.077934
C24	H46	1.085937
C24	C25	1.328289
C25	H48	1.083209
C25	H47	1.082427

Solvation input


CPCM Dielectric	-0.04364569Eh
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	-1165.01687068	Eh
Nuclear Repulsion	2314.61142023	Eh
Electronic Energy	-3479.62829091	Eh
One Electron Energy	-6185.25810038	Eh
Two Electron Energy	2705.62980947	Eh
Potential Energy	-2325.02826198	Eh
Kinetic Energy	1160.01139130	Eh
Virial Ratio	2.00431503
Dispersion correction	-0.027841641	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.27872	1.37796	-0.90077
y	-22.75783	19.58505	-3.17277
z	20.51331	-18.21427	2.29904
μ [Debye]			10.21899

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.01687068	Eh
Final Single Point Energy	-1165.04471232
CPCM Dielectric	-0.04364569	Eh
Nuclear Repulsion	2314.61142023	Eh
Dispersion correction	-0.027841641	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License