pefurazoate_CONF2077_gas

Title:	pefurazoate_CONF2077_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211265
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_CONF2077_gas
O	0.395504	-0.735061	0.538100
O	-2.176617	-0.526774	-1.482711
O	-0.306745	-0.550794	2.655055
O	0.183273	1.338052	-2.225399
N	-0.416460	1.760263	-0.068143
N	1.825539	1.903270	-0.768348
N	4.019392	1.708337	-0.874096
C	-0.066045	1.441298	1.311946
C	-0.907628	2.194022	2.338519
C	-1.825886	1.644520	-0.436471
C	-0.045871	-0.064240	1.590726
C	0.474662	1.625721	-1.096217
C	-0.842578	3.703710	2.167332
C	-2.375804	0.262745	-0.410075
C	0.581540	-2.148629	0.675313
C	1.015408	-2.680175	-0.676215
C	-3.071205	-0.416733	0.536733
C	1.476831	-4.131903	-0.621642
C	2.347678	2.945714	-0.032791
C	2.889365	1.207367	-1.262940
C	-3.306986	-1.717852	0.005002
C	-2.740219	-1.717192	-1.224506
C	3.696639	2.800467	-0.117009
C	0.438124	-5.177178	-0.350825
C	-0.877002	-5.013206	-0.297432
H	0.968539	1.755788	1.474329
H	-1.944122	1.850478	2.325492
H	-0.532212	1.922272	3.324638
H	-1.954900	2.084295	-1.424378
H	-2.406908	2.255214	0.253954
H	0.181445	4.068761	2.262394
H	-1.219574	4.032986	1.198427
H	-1.433338	4.201635	2.935333
H	-0.343321	-2.609024	1.023453
H	1.349926	-2.340826	1.430074
H	1.850959	-2.074330	-1.035372
H	0.211335	-2.556398	-1.405694
H	-3.376024	-0.042662	1.500497
H	2.274163	-4.231600	0.123197
H	1.957770	-4.380914	-1.573363
H	1.729871	3.698875	0.425004
H	2.756477	0.338643	-1.888156
H	-3.832902	-2.533323	0.472470
H	-2.681434	-2.458080	-2.005128
H	4.455685	3.429558	0.319779
H	0.834487	-6.178078	-0.207476
H	-1.534339	-5.851650	-0.112113
H	-1.354881	-4.050224	-0.424996

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	1.432345
O1	C11	1.323946
O2	C14	1.346686
O2	C22	1.342167
O3	C11	1.198994
O4	C12	1.201130
N5	C10	1.461350
N5	C8	1.459169
N5	C12	1.367164
N6	C12	1.417533
N6	C19	1.378536
N6	C20	1.364048
N7	C23	1.367515
N7	C20	1.295813
C8	C11	1.531264
C8	C9	1.526010
C8	H26	1.093452
C9	C13	1.520755
C9	H27	1.092022
C9	H28	1.089594
C10	C14	1.487417
C10	H30	1.089596
C10	H29	1.089039
C13	H31	1.091294
C13	H32	1.090562
C13	H33	1.089382
C14	C17	1.357099
C15	C16	1.515721
C15	H35	1.094085
C15	H34	1.090199
C16	C18	1.524271
C16	H36	1.092789
C16	H37	1.092700
C17	C21	1.425216
C17	H38	1.077815
C18	C24	1.498284
C18	H39	1.095656
C18	H40	1.095026
C19	C23	1.359369
C19	H41	1.076343
C20	H42	1.078534
C21	C22	1.353852
C21	H43	1.077083
C22	H44	1.077841
C23	H45	1.078281
C24	C25	1.326384
C24	H46	1.086026
C25	H48	1.082578
C25	H47	1.081399

Total SCF energy

	Value	Units
Total Energy	-1164.99411776	Eh
Nuclear Repulsion	2392.37387718	Eh
Electronic Energy	-3557.36799494	Eh
One Electron Energy	-6340.85966394	Eh
Two Electron Energy	2783.49166900	Eh
Potential Energy	-2325.07738444	Eh
Kinetic Energy	1160.08326668	Eh
Virial Ratio	2.00423319
Dispersion correction	-0.029927452	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.02903	2.92948	-1.09956
y	-8.73163	8.72874	-0.00289
z	8.28887	-7.51043	0.77845
μ [Debye]			3.42437

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99411776	Eh
Final Single Point Energy	-1165.02404521
Nuclear Repulsion	2392.37387718	Eh
Dispersion correction	-0.029927452	Eh

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