pefurazoate_CONF1029_water

Title:	pefurazoate_CONF1029_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210962
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_CONF1029_water
O	0.107667	-0.915642	0.951289
O	-1.709915	-0.588277	-1.706006
O	-1.087768	-0.411734	2.767840
O	0.074329	2.734626	-1.910335
N	-0.471946	1.604397	-0.013897
N	1.755985	2.187725	-0.497835
N	3.777462	1.461207	-0.012241
C	-0.205010	1.372896	1.402549
C	-0.938938	2.359573	2.309277
C	-1.868106	1.478152	-0.437797
C	-0.471178	-0.079235	1.786370
C	0.387077	2.200451	-0.866629
C	-0.663488	3.803175	1.921130
C	-2.278353	0.071996	-0.669714
C	-0.057698	-2.325672	1.168441
C	0.652346	-3.048840	0.046365
C	-3.168229	-0.733277	-0.042187
C	0.348645	-4.537498	0.096404
C	2.600553	3.265940	-0.639867
C	2.528156	1.124953	-0.128041
C	-3.142917	-1.980455	-0.738489
C	-2.237494	-1.834351	-1.731651
C	3.832530	2.798538	-0.317585
C	0.996130	-5.357908	-0.973740
C	1.772133	-4.911828	-1.955089
H	0.860166	1.523561	1.585889
H	-2.013680	2.169643	2.324644
H	-0.587135	2.184356	3.326594
H	-2.018672	2.074696	-1.335177
H	-2.522837	1.905301	0.321349
H	0.407435	4.016143	1.894700
H	-1.080101	4.059700	0.945734
H	-1.111153	4.480999	2.647008
H	-1.123339	-2.565106	1.175776
H	0.361079	-2.598720	2.139560
H	1.729823	-2.879965	0.121301
H	0.328359	-2.639907	-0.913646
H	-3.770239	-0.472623	0.813526
H	-0.734834	-4.690907	0.035023
H	0.637589	-4.948845	1.069638
H	2.249334	4.242861	-0.925003
H	2.126542	0.133704	0.006208
H	-3.718152	-2.865234	-0.520481
H	-1.886878	-2.494055	-2.508826
H	4.757658	3.350531	-0.284993
H	0.788545	-6.422446	-0.919135
H	2.192228	-5.592100	-2.684817
H	2.026350	-3.865714	-2.075395

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	1.436205
O1	C11	1.316054
O2	C14	1.353877
O2	C22	1.353402
O3	C11	1.205828
O4	C12	1.213456
N5	C10	1.464545
N5	C8	1.459852
N5	C12	1.349204
N6	C12	1.417773
N6	C19	1.376959
N6	C20	1.364727
N7	C23	1.372852
N7	C20	1.298939
C8	C9	1.527854
C8	C11	1.525401
C8	H26	1.091290
C9	C13	1.520039
C9	H27	1.091504
C9	H28	1.090596
C10	C14	1.483025
C10	H30	1.089693
C10	H29	1.088038
C13	H31	1.092213
C13	H32	1.091224
C13	H33	1.089380
C14	C17	1.354302
C15	C16	1.512015
C15	H35	1.092246
C15	H34	1.092233
C16	C18	1.520145
C16	H36	1.093202
C16	H37	1.092618
C17	C21	1.428611
C17	H38	1.078240
C18	C24	1.495833
C18	H39	1.096006
C18	H40	1.095390
C19	C23	1.356502
C19	H41	1.076583
C20	H42	1.077911
C21	C22	1.351854
C21	H43	1.077616
C22	H44	1.078027
C23	H45	1.077785
C24	C25	1.328237
C24	H46	1.085962
C25	H48	1.083261
C25	H47	1.082475

Solvation input


CPCM Dielectric	-0.04267971Eh
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	-1165.01654415	Eh
Nuclear Repulsion	2356.72412755	Eh
Electronic Energy	-3521.74067170	Eh
One Electron Energy	-6269.41919436	Eh
Two Electron Energy	2747.67852266	Eh
Potential Energy	-2325.04805426	Eh
Kinetic Energy	1160.03151011	Eh
Virial Ratio	2.00429733
Dispersion correction	-0.028856810	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.22992	0.66333	-1.56659
y	-11.03164	10.41141	-0.62024
z	5.64209	-4.60924	1.03285
μ [Debye]			5.02331

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.01654415	Eh
Final Single Point Energy	-1165.04540096
CPCM Dielectric	-0.04267971	Eh
Nuclear Repulsion	2356.72412755	Eh
Dispersion correction	-0.028856810	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License