pefurazoate_CONF207_gas

Title:	pefurazoate_CONF207_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211266
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_CONF207_gas
O	-0.027051	-0.933030	0.679023
O	-3.669593	0.413602	-0.104275
O	-1.731305	-0.593576	2.088937
O	0.382364	0.803159	-2.200174
N	-0.496756	1.622023	-0.259970
N	1.820163	1.348349	-0.538376
N	3.961846	0.905691	-0.257955
C	-0.501003	1.299444	1.170755
C	-1.374166	2.244972	1.987286
C	-1.801785	1.735855	-0.909922
C	-0.860735	-0.176245	1.379714
C	0.523188	1.208410	-1.074625
C	-1.038284	2.212261	3.472604
C	-2.605346	0.480765	-0.934532
C	-0.247797	-2.345364	0.630934
C	0.805844	-2.924409	-0.287559
C	-2.491797	-0.680437	-1.626985
C	2.216284	-2.828362	0.277819
C	2.318582	2.331509	0.291843
C	2.870745	0.529746	-0.846251
C	-3.555789	-1.516552	-1.180329
C	-4.230536	-0.796052	-0.254310
C	3.634833	2.034354	0.444599
C	3.312781	-3.220155	-0.661496
C	3.175339	-3.651342	-1.909273
H	0.522717	1.405537	1.536363
H	-1.211945	3.257148	1.607212
H	-2.431587	2.015484	1.849278
H	-1.634112	2.087670	-1.925806
H	-2.366378	2.516650	-0.400195
H	0.008714	2.464230	3.651081
H	-1.644572	2.937595	4.013834
H	-1.231680	1.234970	3.909602
H	-1.253409	-2.537752	0.250418
H	-0.182423	-2.767112	1.637832
H	0.744011	-2.413400	-1.252861
H	0.553861	-3.971289	-0.476916
H	-1.737640	-0.903818	-2.362819
H	2.290000	-3.448999	1.178461
H	2.419164	-1.809282	0.621518
H	1.719315	3.154040	0.642506
H	2.758868	-0.328274	-1.491749
H	-3.788873	-2.515400	-1.509735
H	-5.094629	-1.007050	0.352900
H	4.371290	2.578153	1.014395
H	4.315436	-3.119906	-0.257833
H	4.038790	-3.900163	-2.510569
H	2.211354	-3.775650	-2.385639

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	1.430290
O1	C11	1.326168
O2	C14	1.351466
O2	C22	1.341801
O3	C11	1.197938
O4	C12	1.204542
N5	C8	1.466646
N5	C10	1.462360
N5	C12	1.369315
N6	C12	1.410422
N6	C19	1.379960
N6	C20	1.366975
N7	C23	1.369087
N7	C20	1.295349
C8	C11	1.533209
C8	C9	1.524191
C8	H26	1.092212
C9	C13	1.523173
C9	H27	1.093285
C9	H28	1.090803
C10	C14	1.490492
C10	H30	1.090059
C10	H29	1.088076
C13	H31	1.091580
C13	H32	1.089323
C13	H33	1.087873
C14	C17	1.356751
C15	C16	1.512971
C15	H35	1.093613
C15	H34	1.092273
C16	C18	1.522570
C16	H36	1.093966
C16	H37	1.093302
C17	C21	1.425015
C17	H38	1.077081
C18	C24	1.496035
C18	H39	1.096257
C18	H40	1.094447
C19	C23	1.357996
C19	H41	1.076403
C20	H42	1.079529
C21	C22	1.353483
C21	H43	1.077281
C22	H44	1.076978
C23	H45	1.078311
C24	C25	1.327313
C24	H46	1.085500
C25	H48	1.082425
C25	H47	1.081211

Total SCF energy

	Value	Units
Total Energy	-1164.99725456	Eh
Nuclear Repulsion	2409.11101355	Eh
Electronic Energy	-3574.10826811	Eh
One Electron Energy	-6374.65068542	Eh
Two Electron Energy	2800.54241731	Eh
Potential Energy	-2325.07508712	Eh
Kinetic Energy	1160.07783256	Eh
Virial Ratio	2.00424060
Dispersion correction	-0.030434374	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.21509	-4.19302	-0.97793
y	-7.75841	7.95346	0.19504
z	7.21582	-6.60416	0.61166
μ [Debye]			2.97349

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99725456	Eh
Final Single Point Energy	-1165.02768894
Nuclear Repulsion	2409.11101355	Eh
Dispersion correction	-0.030434374	Eh

Report data

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