pefurazoate_CONF40_gas

Title:	pefurazoate_CONF40_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211205
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_CONF40_gas
O	0.608305	-0.899083	1.064861
O	-3.233130	-0.064070	0.224714
O	-1.151930	-0.760064	2.452621
O	0.677735	0.872084	-1.947236
N	-0.299736	1.539282	0.000527
N	2.033477	1.563002	-0.267670
N	4.203455	1.349499	0.056375
C	-0.253781	1.250524	1.435633
C	-1.266225	2.052395	2.242465
C	-1.608443	1.512280	-0.652412
C	-0.361306	-0.254738	1.709127
C	0.764088	1.274475	-0.813952
C	-1.079273	3.554913	2.093541
C	-2.279982	0.184681	-0.702076
C	0.765545	-2.311354	1.256835
C	0.298500	-3.087918	0.044012
C	-2.147252	-0.887471	-1.521024
C	1.113686	-2.804958	-1.216660
C	2.421093	2.636276	0.506884
C	3.161685	0.834676	-0.514747
C	-3.078059	-1.862211	-1.057371
C	-3.701139	-1.303543	0.006572
C	3.758369	2.479559	0.687388
C	0.630208	-3.585120	-2.397030
C	0.297378	-3.055859	-3.567229
H	0.737386	1.532367	1.799193
H	-2.287630	1.759008	1.997687
H	-1.135110	1.775023	3.289443
H	-1.474824	1.883919	-1.666224
H	-2.254660	2.229115	-0.144169
H	-1.201486	3.892573	1.063590
H	-1.806098	4.093022	2.700911
H	-0.087562	3.867773	2.425686
H	0.227566	-2.628895	2.149980
H	1.833562	-2.463740	1.427172
H	-0.759907	-2.886509	-0.132872
H	0.371678	-4.151100	0.295255
H	-1.463504	-0.975537	-2.348337
H	2.162177	-3.061374	-1.021347
H	1.089594	-1.740624	-1.455432
H	1.737468	3.413034	0.802954
H	3.137665	-0.066900	-1.106254
H	-3.253118	-2.843721	-1.465529
H	-4.468207	-1.654331	0.676547
H	4.430456	3.125868	1.228737
H	0.557260	-4.661967	-2.266264
H	-0.041235	-3.666952	-4.392861
H	0.364569	-1.988840	-3.745634

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	1.433906
O1	C11	1.330566
O2	C14	1.352519
O2	C22	1.342725
O3	C11	1.197173
O4	C12	1.205698
N5	C8	1.464589
N5	C10	1.462796
N5	C12	1.365731
N6	C12	1.411744
N6	C19	1.379165
N6	C20	1.365415
N7	C23	1.368691
N7	C20	1.294800
C8	C11	1.533680
C8	C9	1.522832
C8	H26	1.092714
C9	C13	1.521410
C9	H28	1.091004
C9	H27	1.090532
C10	C14	1.488607
C10	H30	1.090761
C10	H29	1.088019
C13	H33	1.091647
C13	H31	1.090756
C13	H32	1.089373
C14	C17	1.355656
C15	C16	1.513976
C15	H35	1.092198
C15	H34	1.089937
C16	C18	1.527707
C16	H37	1.094913
C16	H36	1.091824
C17	C21	1.425305
C17	H38	1.076900
C18	C24	1.495218
C18	H39	1.096918
C18	H40	1.091054
C19	C23	1.358473
C19	H41	1.076268
C20	H42	1.078562
C21	C22	1.353630
C21	H43	1.077312
C22	H44	1.077178
C23	H45	1.078181
C24	C25	1.326747
C24	H46	1.087208
C25	H48	1.083915
C25	H47	1.081555

Total SCF energy

	Value	Units
Total Energy	-1164.99677248	Eh
Nuclear Repulsion	2422.67337645	Eh
Electronic Energy	-3587.67014893	Eh
One Electron Energy	-6401.72726423	Eh
Two Electron Energy	2814.05711530	Eh
Potential Energy	-2325.07068549	Eh
Kinetic Energy	1160.07391301	Eh
Virial Ratio	2.00424357
Dispersion correction	-0.031457763	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.32295	2.27492	-1.04803
y	-5.06981	5.15671	0.08690
z	0.36070	0.24187	0.60258
μ [Debye]			3.08074

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99677248	Eh
Final Single Point Energy	-1165.02823024
Nuclear Repulsion	2422.67337645	Eh
Dispersion correction	-0.031457763	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License