pefurazoate_CONF23_gas

Title:	pefurazoate_CONF23_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435591
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_CONF23_gas
O	-1.060280	-1.118594	-0.845044
O	-2.921954	-0.042326	1.195852
O	-1.386590	-0.743945	-3.033960
O	1.350076	0.541060	-1.274781
N	-0.498156	1.435703	-0.325002
N	1.553269	1.380231	0.827491
N	2.963343	1.022203	2.482361
C	-1.262447	1.128266	-1.529700
C	-0.925573	2.039485	-2.708944
C	-1.246213	1.691881	0.907466
C	-1.214039	-0.353120	-1.915090
C	0.808032	1.080934	-0.342964
C	-1.078770	3.513457	-2.366808
C	-1.735814	0.465514	1.588071
C	-1.067214	-2.545122	-0.952820
C	0.235046	-3.098269	-0.410001
C	-1.182730	-0.326813	2.537558
C	1.424011	-2.903085	-1.352081
C	1.708529	2.585174	1.475873
C	2.352383	0.481823	1.473508
C	-2.092766	-1.407248	2.731270
C	-3.125461	-1.177625	1.887842
C	2.582114	2.333984	2.488056
C	2.720618	-3.277303	-0.708597
C	3.754847	-2.456721	-0.570971
H	-2.310724	1.313455	-1.267943
H	0.082105	1.833225	-3.067969
H	-1.598569	1.780087	-3.526360
H	-2.079894	2.348075	0.651851
H	-0.630488	2.247268	1.608952
H	-0.886778	4.131108	-3.243390
H	-2.088312	3.746473	-2.020942
H	-0.380400	3.828891	-1.591055
H	-1.233690	-2.852769	-1.986567
H	-1.908618	-2.890975	-0.349918
H	0.091481	-4.165499	-0.216033
H	0.435845	-2.639089	0.562105
H	-0.241162	-0.163573	3.037551
H	1.477510	-1.869676	-1.693917
H	1.265823	-3.517893	-2.244703
H	1.236537	3.491827	1.137084
H	2.425887	-0.548394	1.156463
H	-1.994256	-2.233418	3.415182
H	-4.047493	-1.701491	1.697004
H	2.966736	3.031906	3.214410
H	2.797346	-4.291427	-0.323883
H	4.670849	-2.770534	-0.088913
H	3.719949	-1.437990	-0.939188

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	1.324610
O1	C15	1.430610
O2	C14	1.348579
O2	C22	1.345054
O3	C11	1.197659
O4	C12	1.205636
N5	C8	1.459437
N5	C10	1.464307
N5	C12	1.353629
N6	C20	1.364939
N6	C12	1.419479
N6	C19	1.377096
N7	C20	1.297331
N7	C23	1.366066
C8	H26	1.096219
C8	C9	1.527881
C8	C11	1.531461
C9	C13	1.520894
C9	H28	1.090128
C9	H27	1.089430
C10	C14	1.485567
C10	H30	1.086119
C10	H29	1.091308
C13	H33	1.090418
C13	H31	1.089380
C13	H32	1.092289
C14	C17	1.354699
C15	H34	1.091327
C15	H35	1.091360
C15	C16	1.515422
C16	H37	1.093689
C16	H36	1.094173
C16	C18	1.529460
C17	C21	1.425843
C17	H38	1.078513
C18	H39	1.089793
C18	H40	1.095348
C18	C24	1.495092
C19	C23	1.360427
C19	H41	1.076835
C20	H42	1.080402
C21	H43	1.077031
C21	C22	1.352981
C22	H44	1.077496
C23	H45	1.078248
C24	C25	1.327375
C24	H46	1.087354
C25	H47	1.081628
C25	H48	1.083796

Total SCF energy

	Value	Units
Total Energy	-1164.99577577	Eh
Nuclear Repulsion	2418.13566896	Eh
Electronic Energy	-3583.13144472	Eh
One Electron Energy	-6392.69956047	Eh
Two Electron Energy	2809.56811575	Eh
Potential Energy	-2325.08742302	Eh
Kinetic Energy	1160.09164725	Eh
Virial Ratio	2.00422736
Dispersion correction	-0.030800444	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.52039	-3.08487	-1.56448
y	-3.24030	3.64520	0.40490
z	-5.69382	6.36390	0.67008
μ [Debye]			4.44673

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99577577	Eh
Final Single Point Energy	-1165.02657621
Nuclear Repulsion	2418.13566896	Eh
Dispersion correction	-0.030800444	Eh

Report data

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