pefurazoate_CONF108_water

Title:	pefurazoate_CONF108_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435416
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_CONF108_water
O	-0.071455	-1.016339	0.473408
O	-3.751290	0.447129	-0.038721
O	-1.728668	-0.862157	1.964395
O	0.314699	1.128074	-2.171349
N	-0.557851	1.635033	-0.127197
N	1.757875	1.388418	-0.452569
N	3.883541	0.840684	-0.260434
C	-0.545293	1.139897	1.254352
C	-1.425214	1.946669	2.196964
C	-1.876196	1.828697	-0.734373
C	-0.881216	-0.352938	1.275150
C	0.451759	1.351297	-0.988055
C	-1.037634	3.414808	2.261289
C	-2.680216	0.581075	-0.861229
C	-0.251460	-2.433117	0.319595
C	0.880608	-2.949712	-0.535884
C	-2.560697	-0.528032	-1.633071
C	2.243577	-2.883703	0.154555
C	2.293952	2.236561	0.493884
C	2.769727	0.577459	-0.873324
C	-3.621405	-1.402466	-1.252879
C	-4.307321	-0.757898	-0.281267
C	3.598977	1.881153	0.590731
C	3.350123	-3.305962	-0.756498
C	4.120327	-4.372310	-0.576369
H	0.473890	1.207922	1.639575
H	-2.481869	1.841318	1.948122
H	-1.308417	1.507207	3.188312
H	-1.732920	2.289229	-1.708947
H	-2.423142	2.558808	-0.138948
H	0.000968	3.541120	2.571381
H	-1.165314	3.928400	1.308004
H	-1.657911	3.933076	2.991871
H	-1.217061	-2.618507	-0.155048
H	-0.253468	-2.916011	1.299308
H	0.899383	-2.406042	-1.485442
H	0.652192	-3.988503	-0.784247
H	-1.802877	-0.706240	-2.378233
H	2.229970	-3.514877	1.046927
H	2.434513	-1.861623	0.495396
H	1.731763	3.025917	0.962630
H	2.623202	-0.180304	-1.626439
H	-3.837144	-2.381050	-1.649423
H	-5.178850	-1.014215	0.299006
H	4.353408	2.324261	1.220225
H	3.508718	-2.685296	-1.635292
H	4.901996	-4.632855	-1.278361
H	3.998047	-5.024875	0.280770

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	1.318561
O1	C15	1.436426
O2	C14	1.357078
O2	C22	1.349107
O3	C11	1.205213
O4	C12	1.211940
N5	C8	1.467649
N5	C10	1.464309
N5	C12	1.356796
N6	C19	1.379311
N6	C20	1.363281
N6	C12	1.412113
N7	C20	1.298269
N7	C23	1.374058
C8	C9	1.521072
C8	C11	1.530305
C8	H26	1.091677
C9	C13	1.519799
C9	H28	1.090660
C9	H27	1.090661
C10	C14	1.489665
C10	H29	1.087388
C10	H30	1.089377
C13	H32	1.090335
C13	H33	1.089539
C13	H31	1.091241
C14	C17	1.356519
C15	H35	1.092258
C15	H34	1.091806
C15	C16	1.510064
C16	C18	1.529296
C16	H36	1.094345
C16	H37	1.092220
C17	H38	1.077644
C17	C21	1.426283
C18	H40	1.094201
C18	H39	1.093112
C18	C24	1.494244
C19	H41	1.076505
C19	C23	1.356018
C20	H42	1.078358
C21	C22	1.352767
C21	H43	1.077691
C22	H44	1.077951
C23	H45	1.077856
C24	C25	1.327689
C24	H46	1.087501
C25	H48	1.084196
C25	H47	1.082443

Solvation input


CPCM Dielectric	-0.04088393Eh
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	-1165.01625154	Eh
Nuclear Repulsion	2396.76923064	Eh
Electronic Energy	-3561.78548218	Eh
One Electron Energy	-6350.00667421	Eh
Two Electron Energy	2788.22119203	Eh
Potential Energy	-2325.05089345	Eh
Kinetic Energy	1160.03464191	Eh
Virial Ratio	2.00429436
Dispersion correction	-0.030378854	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.50100	-5.82492	-1.32391
y	-6.84012	7.28358	0.44346
z	6.07743	-5.18760	0.88983
μ [Debye]			4.20835

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.01625154	Eh
Final Single Point Energy	-1165.0466304
CPCM Dielectric	-0.04088393	Eh
Nuclear Repulsion	2396.76923064	Eh
Dispersion correction	-0.030378854	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License