pefurazoate_CONF39_gas

Title:	pefurazoate_CONF39_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435571
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_CONF39_gas
O	0.110314	-1.041126	-0.436500
O	-3.529398	0.270230	0.204724
O	-1.182614	-1.415702	1.359836
O	0.004195	1.752380	-2.356589
N	-0.451142	1.636705	-0.122749
N	1.753340	1.593268	-0.924123
N	3.874875	1.076098	-1.225822
C	-0.170027	0.764573	1.020605
C	-0.824913	1.248053	2.309628
C	-1.858751	1.926114	-0.393804
C	-0.504879	-0.691076	0.687608
C	0.370653	1.649257	-1.214270
C	-0.167470	0.660412	3.551786
C	-2.680751	0.732625	-0.740521
C	-0.004928	-2.382489	-0.910836
C	1.174804	-3.243221	-0.494875
C	-2.740254	-0.063180	-1.837142
C	1.296017	-3.507343	1.004506
C	2.452343	2.197063	0.098751
C	2.673614	0.944774	-1.694356
C	-3.681689	-1.088758	-1.535294
C	-4.121706	-0.831262	-0.281281
C	3.752762	1.864958	-0.113981
C	1.922240	-2.434865	1.847511
C	2.668805	-1.413581	1.445033
H	0.909313	0.765819	1.188078
H	-0.732192	2.337188	2.340302
H	-1.890799	1.017385	2.317731
H	-1.897647	2.652380	-1.202908
H	-2.279670	2.414355	0.485459
H	-0.269911	-0.421829	3.588694
H	0.896805	0.899580	3.589235
H	-0.627207	1.066751	4.452097
H	-0.041722	-2.299327	-1.997553
H	-0.947369	-2.819046	-0.575563
H	2.103513	-2.826419	-0.893132
H	1.041279	-4.201280	-1.005040
H	-2.171744	0.069726	-2.742224
H	1.889228	-4.416462	1.153170
H	0.309586	-3.744586	1.411505
H	1.976136	2.823470	0.833331
H	2.387641	0.388051	-2.572407
H	-3.992167	-1.902573	-2.168980
H	-4.828796	-1.324569	0.364131
H	4.612278	2.159306	0.466662
H	1.765855	-2.560145	2.914980
H	3.107748	-0.734461	2.163686
H	2.891832	-1.207329	0.406147

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	1.328389
O1	C15	1.427421
O2	C14	1.351850
O2	C22	1.341758
O3	C11	1.198457
O4	C12	1.204084
N5	C8	1.465230
N5	C10	1.462392
N5	C12	1.366354
N6	C12	1.413911
N6	C20	1.364078
N6	C19	1.378203
N7	C23	1.368723
N7	C20	1.296070
C8	C9	1.524536
C8	C11	1.530336
C8	H26	1.092256
C9	H27	1.093505
C9	H28	1.090590
C9	C13	1.523322
C10	H29	1.087945
C10	H30	1.090255
C10	C14	1.490071
C13	H33	1.089509
C13	H31	1.087705
C13	H32	1.091460
C14	C17	1.356254
C15	H35	1.091414
C15	H34	1.090515
C15	C16	1.518437
C16	C18	1.527284
C16	H36	1.093084
C16	H37	1.093606
C17	H38	1.077052
C17	C21	1.424508
C18	H39	1.095672
C18	H40	1.093151
C18	C24	1.501007
C19	C23	1.358911
C19	H41	1.076460
C20	H42	1.078283
C21	H43	1.077149
C21	C22	1.353687
C22	H44	1.076979
C23	H45	1.078218
C24	C25	1.327542
C24	H46	1.086113
C25	H47	1.081821
C25	H48	1.082389

Total SCF energy

	Value	Units
Total Energy	-1164.99383143	Eh
Nuclear Repulsion	2460.05338051	Eh
Electronic Energy	-3625.04721194	Eh
One Electron Energy	-6476.83105559	Eh
Two Electron Energy	2851.78384365	Eh
Potential Energy	-2325.07858925	Eh
Kinetic Energy	1160.08475782	Eh
Virial Ratio	2.00423165
Dispersion correction	-0.033274674	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.04557	-4.90371	-0.85814
y	-10.94733	10.57193	-0.37541
z	13.82970	-13.03667	0.79303
μ [Debye]			3.11951

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99383143	Eh
Final Single Point Energy	-1165.02710611
Nuclear Repulsion	2460.05338051	Eh
Dispersion correction	-0.033274674	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License