pefurazoate_CONF479_gas

Title:	pefurazoate_CONF479_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211177
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_CONF479_gas
O	-0.305205	-1.184397	0.069194
O	-2.425836	-0.133012	-1.938370
O	-1.183298	-1.074820	2.124359
O	0.048479	3.334544	-1.454515
N	-0.566880	1.562180	-0.158334
N	1.694490	2.024448	-0.613183
N	3.559441	0.846012	-0.625999
C	-0.305657	0.932896	1.131536
C	-0.930000	1.691301	2.305628
C	-1.969729	1.770335	-0.512157
C	-0.680478	-0.549503	1.170912
C	0.335932	2.378256	-0.781215
C	-0.511766	3.153410	2.343353
C	-2.692659	0.503536	-0.780312
C	-0.542419	-2.596179	-0.008351
C	0.487188	-3.419409	0.741771
C	-3.626885	-0.185193	-0.080538
C	1.928504	-3.201808	0.279396
C	2.730348	2.929725	-0.555138
C	2.267479	0.780453	-0.671922
C	-3.951416	-1.330316	-0.865818
C	-3.187847	-1.238971	-1.978914
C	3.861716	2.179326	-0.541798
C	2.876686	-4.104937	1.001297
C	3.619245	-5.043805	0.431358
H	0.775522	0.952319	1.292796
H	-2.018445	1.602148	2.296026
H	-0.609975	1.195765	3.222240
H	-2.000286	2.413681	-1.389826
H	-2.493904	2.310420	0.279901
H	0.575091	3.258501	2.342029
H	-0.897452	3.725562	1.498675
H	-0.881468	3.631392	3.249789
H	-0.503614	-2.816395	-1.075407
H	-1.549584	-2.819064	0.346204
H	0.220044	-4.469070	0.588200
H	0.399278	-3.241465	1.815620
H	-4.031513	0.082525	0.881717
H	2.226904	-2.163521	0.455325
H	2.005870	-3.369084	-0.798844
H	2.560623	3.991524	-0.526827
H	1.677712	-0.115179	-0.782336
H	-4.658410	-2.108267	-0.631585
H	-3.094260	-1.858117	-2.855829
H	4.881581	2.523162	-0.480391
H	2.933652	-3.970632	2.078203
H	4.282628	-5.672151	1.009788
H	3.600076	-5.214640	-0.638280

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	1.433671
O1	C11	1.325784
O2	C14	1.348142
O2	C22	1.343670
O3	C11	1.199103
O4	C12	1.204346
N5	C10	1.461679
N5	C8	1.458767
N5	C12	1.367125
N6	C12	1.413893
N6	C19	1.376916
N6	C20	1.370872
N7	C23	1.369739
N7	C20	1.294439
C8	C9	1.530841
C8	C11	1.529558
C8	H26	1.093312
C9	C13	1.521218
C9	H27	1.092132
C9	H28	1.090023
C10	C14	1.483009
C10	H30	1.092615
C10	H29	1.088637
C13	H31	1.091927
C13	H32	1.090684
C13	H33	1.089391
C14	C17	1.355289
C15	C16	1.516734
C15	H35	1.090765
C15	H34	1.090234
C16	C18	1.529226
C16	H36	1.093955
C16	H37	1.092037
C17	C21	1.425935
C17	H38	1.077651
C18	C24	1.495270
C18	H39	1.094547
C18	H40	1.093878
C19	C23	1.357671
C19	H41	1.075651
C20	H42	1.078041
C21	C22	1.352910
C21	H43	1.076993
C22	H44	1.077534
C23	H45	1.078016
C24	C25	1.325782
C24	H46	1.086743
C25	H48	1.083364
C25	H47	1.081424

Total SCF energy

	Value	Units
Total Energy	-1164.99723757	Eh
Nuclear Repulsion	2355.27430127	Eh
Electronic Energy	-3520.27153885	Eh
One Electron Energy	-6266.63735689	Eh
Two Electron Energy	2746.36581804	Eh
Potential Energy	-2325.07411931	Eh
Kinetic Energy	1160.07688174	Eh
Virial Ratio	2.00424140
Dispersion correction	-0.028638383	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.92500	-4.06262	-1.13761
y	-11.38410	10.98493	-0.39917
z	11.07985	-10.56969	0.51016
μ [Debye]			3.32749

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99723757	Eh
Final Single Point Energy	-1165.02587596
Nuclear Repulsion	2355.27430127	Eh
Dispersion correction	-0.028638383	Eh

Report data

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