pefurazoate_CONF381_water

Title:	pefurazoate_CONF381_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210907
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_CONF381_water
O	0.540692	-0.716208	0.648866
O	-3.324363	0.041327	0.352327
O	-0.943458	-0.667917	2.319065
O	0.399572	1.123974	-2.199549
N	-0.416788	1.721945	-0.156514
N	1.886065	1.763245	-0.620271
N	4.056373	1.446674	-0.415823
C	-0.235611	1.405325	1.264464
C	-1.184851	2.161981	2.181868
C	-1.785234	1.623594	-0.668861
C	-0.288950	-0.108817	1.475878
C	0.570457	1.494291	-1.058558
C	-1.055758	3.670329	2.046206
C	-2.368191	0.254838	-0.587136
C	0.628685	-2.148464	0.680892
C	1.616556	-2.564679	-0.388153
C	-2.121915	-0.901781	-1.251660
C	1.792103	-4.077642	-0.435284
C	2.352769	2.782682	0.182091
C	2.962784	0.997861	-0.953172
C	-2.975524	-1.889696	-0.677522
C	-3.679017	-1.258394	0.290385
C	3.687759	2.568084	0.287426
C	0.646233	-4.868715	-0.990250
C	-0.383618	-4.403124	-1.687788
H	0.775019	1.693881	1.560487
H	-2.220339	1.852976	2.036325
H	-0.930339	1.875980	3.203058
H	-1.786664	1.976460	-1.697311
H	-2.409474	2.323468	-0.113932
H	-1.707265	4.169088	2.763091
H	-0.036501	4.003304	2.248636
H	-1.332388	4.029952	1.054848
H	-0.361206	-2.575539	0.509009
H	0.973343	-2.470553	1.666418
H	2.586182	-2.110192	-0.171483
H	1.301831	-2.181524	-1.363163
H	-1.413107	-1.034114	-2.052832
H	2.021260	-4.450498	0.567823
H	2.681688	-4.314259	-1.027514
H	1.723706	3.572888	0.554589
H	2.877079	0.123877	-1.578444
H	-3.053915	-2.929366	-0.951197
H	-4.439844	-1.586443	0.979907
H	4.406694	3.165771	0.823482
H	0.701853	-5.937863	-0.808508
H	-1.149225	-5.069146	-2.064023
H	-0.506055	-3.353218	-1.925027

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	1.435314
O1	C11	1.319537
O2	C14	1.357366
O2	C22	1.348663
O3	C11	1.204964
O4	C12	1.211692
N5	C8	1.467055
N5	C10	1.464519
N5	C12	1.356526
N6	C12	1.412535
N6	C19	1.378713
N6	C20	1.362336
N7	C23	1.374044
N7	C20	1.298505
C8	C11	1.529760
C8	C9	1.521583
C8	H26	1.091910
C9	C13	1.519929
C9	H28	1.090597
C9	H27	1.090368
C10	C14	1.489970
C10	H30	1.089700
C10	H29	1.087302
C13	H32	1.091208
C13	H33	1.090249
C13	H31	1.089562
C14	C17	1.356470
C15	C16	1.513929
C15	H35	1.092608
C15	H34	1.091706
C16	C18	1.523842
C16	H37	1.093848
C16	H36	1.092556
C17	C21	1.426274
C17	H38	1.077867
C18	C24	1.498934
C18	H40	1.094571
C18	H39	1.094421
C19	C23	1.356225
C19	H41	1.076522
C20	H42	1.078035
C21	C22	1.352882
C21	H43	1.077941
C22	H44	1.077921
C23	H45	1.077707
C24	C25	1.328129
C24	H46	1.085910
C25	H48	1.083317
C25	H47	1.082263

Solvation input


CPCM Dielectric	-0.04025033Eh
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	-1165.01428583	Eh
Nuclear Repulsion	2407.62271378	Eh
Electronic Energy	-3572.63699961	Eh
One Electron Energy	-6371.79384528	Eh
Two Electron Energy	2799.15684568	Eh
Potential Energy	-2325.04533944	Eh
Kinetic Energy	1160.03105362	Eh
Virial Ratio	2.00429577
Dispersion correction	-0.030953704	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.29742	0.36685	-0.93057
y	-8.19668	8.48676	0.29008
z	3.83832	-2.93017	0.90815
μ [Debye]			3.38628

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.01428583	Eh
Final Single Point Energy	-1165.04523953
CPCM Dielectric	-0.04025033	Eh
Nuclear Repulsion	2407.62271378	Eh
Dispersion correction	-0.030953704	Eh

Report data

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