pefurazoate_CONF452_gas

Title:	pefurazoate_CONF452_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211185
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_CONF452_gas
O	0.223906	-0.753406	0.788159
O	-3.374042	0.036803	0.147324
O	-1.236577	-0.541323	2.470747
O	0.499490	0.957620	-2.047008
N	-0.475021	1.705703	-0.124015
N	1.857510	1.700884	-0.392447
N	4.026759	1.489065	-0.061096
C	-0.429776	1.435057	1.314488
C	-1.428068	2.262935	2.113949
C	-1.783716	1.623885	-0.772167
C	-0.564252	-0.064071	1.601929
C	0.587243	1.400627	-0.930765
C	-1.232486	3.760233	1.930615
C	-2.413804	0.273546	-0.775653
C	0.186452	-2.180327	0.853155
C	1.043060	-2.709037	-0.276641
C	-2.221520	-0.837428	-1.529021
C	1.038694	-4.229548	-0.303589
C	2.246936	2.789087	0.360017
C	2.984542	0.965305	-0.623062
C	-3.122243	-1.821740	-1.027386
C	-3.790349	-1.229881	-0.009487
C	3.583588	2.633142	0.545593
C	1.855045	-4.851823	-1.393538
C	2.552059	-4.212996	-2.323596
H	0.567105	1.703929	1.674361
H	-2.453395	1.972623	1.880550
H	-1.292161	2.004718	3.164610
H	-1.665208	1.969567	-1.796775
H	-2.449243	2.334381	-0.280980
H	-0.236890	4.073526	2.250187
H	-1.358219	4.074653	0.893759
H	-1.952209	4.316656	2.529804
H	-0.846835	-2.521917	0.755328
H	0.559512	-2.515011	1.825139
H	2.067798	-2.344794	-0.160837
H	0.667677	-2.316220	-1.225284
H	-1.516521	-0.935793	-2.337312
H	0.008863	-4.594669	-0.393140
H	1.394237	-4.618586	0.657535
H	1.564865	3.573328	0.639284
H	2.958663	0.052749	-1.196956
H	-3.257868	-2.829255	-1.383897
H	-4.559637	-1.572551	0.662010
H	4.256482	3.287792	1.075750
H	1.858588	-5.937507	-1.398726
H	3.112612	-4.755857	-3.071956
H	2.596602	-3.133294	-2.384991

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	1.428891
O1	C11	1.326121
O2	C14	1.352772
O2	C22	1.342531
O3	C11	1.197763
O4	C12	1.204140
N5	C8	1.464441
N5	C10	1.462695
N5	C12	1.368328
N6	C12	1.411920
N6	C19	1.379145
N6	C20	1.365453
N7	C23	1.368716
N7	C20	1.294738
C8	C11	1.532348
C8	C9	1.523518
C8	H26	1.093422
C9	C13	1.521106
C9	H27	1.090895
C9	H28	1.090429
C10	C14	1.490114
C10	H30	1.090411
C10	H29	1.087824
C13	H31	1.091554
C13	H32	1.090752
C13	H33	1.089328
C14	C17	1.356023
C15	C16	1.513192
C15	H35	1.093590
C15	H34	1.092674
C16	C18	1.520756
C16	H36	1.093696
C16	H37	1.093225
C17	C21	1.425416
C17	H38	1.077049
C18	C24	1.497212
C18	H39	1.096305
C18	H40	1.096139
C19	C23	1.358453
C19	H41	1.076218
C20	H42	1.078324
C21	C22	1.353802
C21	H43	1.077303
C22	H44	1.077096
C23	H45	1.078156
C24	C25	1.326249
C24	H46	1.085702
C25	H48	1.082363
C25	H47	1.081185

Total SCF energy

	Value	Units
Total Energy	-1164.99720761	Eh
Nuclear Repulsion	2381.53721032	Eh
Electronic Energy	-3546.53441793	Eh
One Electron Energy	-6319.25589473	Eh
Two Electron Energy	2772.72147680	Eh
Potential Energy	-2325.07680749	Eh
Kinetic Energy	1160.07959989	Eh
Virial Ratio	2.00423903
Dispersion correction	-0.029369224	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.17290	-1.01956	-1.19246
y	-7.83800	7.86484	0.02685
z	2.17861	-1.75570	0.42291
μ [Debye]			3.21670

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99720761	Eh
Final Single Point Energy	-1165.02657683
Nuclear Repulsion	2381.53721032	Eh
Dispersion correction	-0.029369224	Eh

Report data

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