pefurazoate_CONF902_gas

Title:	pefurazoate_CONF902_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211093
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_CONF902_gas
O	1.220803	-1.545395	1.243714
O	-3.765338	0.246392	0.002319
O	0.728941	-1.530185	-0.939841
O	-0.726530	2.675753	-2.153844
N	-0.508258	0.898984	-0.765241
N	1.256572	2.423665	-1.072675
N	3.458848	2.381918	-0.952358
C	0.068977	0.340467	0.442761
C	-0.904655	0.310545	1.629994
C	-1.729266	0.308577	-1.316311
C	0.690171	-1.023035	0.147927
C	-0.071592	2.027711	-1.376732
C	-1.404152	1.696303	2.009002
C	-3.014522	0.935385	-0.889650
C	1.895812	-2.805348	1.142287
C	0.932090	-3.973720	1.228604
C	-3.649458	2.086629	-1.222372
C	1.671505	-5.312892	1.167004
C	1.662138	3.722377	-0.874182
C	2.395048	1.664725	-1.129046
C	-4.863073	2.107642	-0.475230
C	-4.875560	0.964638	0.246982
C	3.016396	3.665130	-0.779923
C	2.599372	-5.524948	2.321686
C	3.909821	-5.706072	2.225970
H	0.894352	0.985977	0.752324
H	-1.744115	-0.356771	1.429090
H	-0.372058	-0.121200	2.477603
H	-1.739480	-0.748839	-1.055026
H	-1.652719	0.348414	-2.402410
H	-1.975279	2.170069	1.211621
H	-2.053070	1.637469	2.882055
H	-0.574101	2.358494	2.262752
H	2.595279	-2.815270	1.977308
H	2.475029	-2.850882	0.217326
H	0.216794	-3.925866	0.405379
H	0.358554	-3.908214	2.157773
H	-3.289746	2.829970	-1.912066
H	2.222317	-5.390511	0.225396
H	0.926238	-6.113378	1.152768
H	0.961957	4.536866	-0.814260
H	2.371847	0.608719	-1.351064
H	-5.623364	2.870579	-0.482241
H	-5.582004	0.541289	0.941351
H	3.700856	4.478295	-0.600580
H	2.139797	-5.521346	3.307198
H	4.528198	-5.856860	3.100215
H	4.415223	-5.718536	1.267531

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	1.432971
O1	C11	1.324832
O2	C14	1.354269
O2	C22	1.344742
O3	C11	1.200810
O4	C12	1.205324
N5	C10	1.463940
N5	C8	1.450659
N5	C12	1.355958
N6	C12	1.418890
N6	C19	1.374968
N6	C20	1.369414
N7	C23	1.368258
N7	C20	1.295089
C8	C9	1.535701
C8	C11	1.527071
C8	H26	1.092592
C9	C13	1.521009
C9	H27	1.091039
C9	H28	1.090185
C10	C14	1.492250
C10	H30	1.089522
C10	H29	1.089267
C13	H33	1.091728
C13	H32	1.089393
C13	H31	1.089246
C14	C17	1.356175
C15	C16	1.517005
C15	H35	1.092300
C15	H34	1.089317
C16	C18	1.530984
C16	H37	1.093887
C16	H36	1.091622
C17	C21	1.425315
C17	H38	1.075930
C18	C24	1.496394
C18	H40	1.093802
C18	H39	1.093638
C19	C23	1.358741
C19	H41	1.075749
C20	H42	1.079342
C21	C22	1.352111
C21	H43	1.077109
C22	H44	1.077235
C23	H45	1.077908
C24	C25	1.326365
C24	H46	1.087408
C25	H48	1.083601
C25	H47	1.081403

Total SCF energy

	Value	Units
Total Energy	-1164.99989377	Eh
Nuclear Repulsion	2256.02633909	Eh
Electronic Energy	-3421.02623286	Eh
One Electron Energy	-6068.31237080	Eh
Two Electron Energy	2647.28613794	Eh
Potential Energy	-2325.06452384	Eh
Kinetic Energy	1160.06463007	Eh
Virial Ratio	2.00425430
Dispersion correction	-0.025874196	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.89953	-3.84554	-0.94601
y	-18.89186	17.92306	-0.96879
z	15.87918	-14.33378	1.54541
μ [Debye]			5.22262

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99989377	Eh
Final Single Point Energy	-1165.02576796
Nuclear Repulsion	2256.02633909	Eh
Dispersion correction	-0.025874196	Eh

Report data

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