pefurazoate_CONF418_gas

Title:	pefurazoate_CONF418_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435563
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_CONF418_gas
O	-0.010925	-1.071442	1.286540
O	-1.673994	-0.389708	-1.899438
O	-1.601444	-0.392565	2.704853
O	-0.013530	2.749850	-1.691035
N	-0.531289	1.497294	0.135742
N	1.704381	1.983726	-0.426811
N	3.678608	1.071458	-0.051682
C	-0.259538	1.253079	1.547720
C	-0.863676	2.313937	2.466870
C	-1.926657	1.397969	-0.281290
C	-0.723665	-0.154461	1.923689
C	0.326469	2.119106	-0.724128
C	-0.393690	3.718619	2.119650
C	-2.287685	0.046284	-0.781908
C	-0.324801	-2.451294	1.508878
C	0.732799	-3.287258	0.822060
C	-3.187325	-0.874898	-0.359093
C	0.739992	-3.161951	-0.701900
C	2.642744	2.958192	-0.682633
C	2.401760	0.859397	-0.066508
C	-3.121218	-1.953668	-1.291576
C	-2.182790	-1.598321	-2.198537
C	3.842910	2.379069	-0.423723
C	1.830636	-3.976139	-1.320187
C	1.643831	-5.017613	-2.119385
H	0.820655	1.280094	1.696292
H	-1.953987	2.265460	2.465054
H	-0.566715	2.067733	3.488427
H	-2.120017	2.153019	-1.043121
H	-2.577390	1.631586	0.561696
H	0.695788	3.787805	2.103541
H	-0.761417	4.049480	1.147903
H	-0.753672	4.434079	2.857972
H	-1.320395	-2.659928	1.108072
H	-0.343466	-2.656211	2.581549
H	0.552499	-4.330928	1.092239
H	1.716722	-3.036353	1.229978
H	-3.815714	-0.796647	0.512862
H	0.867496	-2.113385	-0.987038
H	-0.231289	-3.471612	-1.096329
H	2.366343	3.943378	-1.014107
H	1.913254	-0.078451	0.144332
H	-3.697876	-2.863461	-1.285367
H	-1.787317	-2.084005	-3.075186
H	4.820877	2.828077	-0.485941
H	2.846028	-3.678608	-1.072284
H	2.474300	-5.574205	-2.531568
H	0.651323	-5.353344	-2.395457

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	1.324693
O1	C15	1.432461
O2	C14	1.347434
O2	C22	1.345020
O3	C11	1.198919
O4	C12	1.203473
N5	C8	1.458483
N5	C10	1.459737
N5	C12	1.364469
N6	C20	1.371230
N6	C12	1.416110
N6	C19	1.376791
N7	C20	1.294423
N7	C23	1.369400
C8	C9	1.528149
C8	C11	1.529031
C8	H26	1.090697
C9	H27	1.091390
C9	C13	1.521374
C9	H28	1.091962
C10	C14	1.485938
C10	H29	1.089897
C10	H30	1.090255
C13	H33	1.089307
C13	H32	1.090406
C13	H31	1.091791
C14	C17	1.355249
C15	H35	1.092228
C15	H34	1.093335
C15	C16	1.512968
C16	H37	1.094283
C16	C18	1.529120
C16	H36	1.093047
C17	H38	1.077637
C17	C21	1.427459
C18	H40	1.093092
C18	H39	1.094099
C18	C24	1.494886
C19	H41	1.075576
C19	C23	1.357504
C20	H42	1.078263
C21	C22	1.352589
C21	H43	1.077171
C22	H44	1.077405
C23	H45	1.077914
C24	H46	1.086739
C24	C25	1.326002
C25	H48	1.083514
C25	H47	1.081373

Total SCF energy

	Value	Units
Total Energy	-1164.99850324	Eh
Nuclear Repulsion	2371.50989998	Eh
Electronic Energy	-3536.50840322	Eh
One Electron Energy	-6299.00412468	Eh
Two Electron Energy	2762.49572146	Eh
Potential Energy	-2325.07930101	Eh
Kinetic Energy	1160.08079777	Eh
Virial Ratio	2.00423911
Dispersion correction	-0.029299165	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.31539	-0.57849	-0.89388
y	-9.74364	9.33952	-0.40412
z	5.57906	-4.91877	0.66028
μ [Debye]			3.00567

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99850324	Eh
Final Single Point Energy	-1165.0278024
Nuclear Repulsion	2371.50989998	Eh
Dispersion correction	-0.029299165	Eh

Report data

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