pefurazoate_CONF533_gas

Title:	pefurazoate_CONF533_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435540
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_CONF533_gas
O	0.198311	-0.835055	1.131088
O	-2.562947	-0.965343	-0.278592
O	-0.789991	-0.255692	3.052214
O	-0.155483	2.493373	-1.928741
N	-0.466593	1.589200	0.119793
N	1.690595	2.164727	-0.647398
N	3.777728	1.549899	-0.280411
C	-0.077218	1.468423	1.515223
C	-0.765421	2.490056	2.420856
C	-1.873591	1.358049	-0.210269
C	-0.284104	0.035684	2.006218
C	0.293711	2.099352	-0.880832
C	-0.537460	3.920100	1.956055
C	-2.110305	0.102193	-0.973586
C	0.046093	-2.230096	1.406419
C	0.540993	-2.991068	0.195788
C	-1.967265	-0.227780	-2.280146
C	0.303230	-4.493183	0.347466
C	2.486309	3.210135	-1.057268
C	2.538271	1.182525	-0.204903
C	-2.353753	-1.596015	-2.391319
C	-2.707048	-1.985163	-1.144772
C	3.760068	2.815862	-0.799375
C	0.746844	-5.249967	-0.863228
C	1.683743	-6.187663	-0.874326
H	0.995155	1.664061	1.585984
H	-1.834424	2.284564	2.507067
H	-0.365270	2.358764	3.427189
H	-2.256468	2.207656	-0.774768
H	-2.439131	1.320276	0.720832
H	-0.957038	4.624981	2.672757
H	0.525769	4.147839	1.859354
H	-1.007390	4.121705	0.992875
H	-1.004802	-2.450201	1.607959
H	0.614565	-2.494410	2.302478
H	1.607204	-2.804975	0.043219
H	0.024290	-2.626983	-0.696439
H	-1.625977	0.425869	-3.065062
H	-0.766033	-4.669884	0.511944
H	0.819535	-4.873598	1.233171
H	2.074365	4.110225	-1.478285
H	2.181451	0.218188	0.120077
H	-2.373937	-2.200233	-3.282924
H	-3.078326	-2.913060	-0.741708
H	4.669507	3.371659	-0.960612
H	0.257662	-4.980166	-1.795504
H	1.969415	-6.694542	-1.785775
H	2.202145	-6.485886	0.028944

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	1.430076
O1	C11	1.325429
O2	C14	1.351863
O2	C22	1.345758
O3	C11	1.197885
O4	C12	1.206292
N5	C8	1.453762
N5	C10	1.463562
N5	C12	1.356307
N6	C20	1.370794
N6	C19	1.376238
N6	C12	1.417762
N7	C20	1.294959
N7	C23	1.368319
C8	C9	1.528898
C8	C11	1.528600
C8	H26	1.092367
C9	C13	1.520866
C9	H28	1.090901
C9	H27	1.091983
C10	H30	1.090051
C10	H29	1.089535
C10	C14	1.488577
C13	H31	1.089295
C13	H33	1.090502
C13	H32	1.091637
C14	C17	1.355154
C15	C16	1.513153
C15	H35	1.093592
C15	H34	1.092449
C16	H37	1.093439
C16	H36	1.093030
C16	C18	1.528361
C17	H38	1.076953
C17	C21	1.426113
C18	H40	1.093508
C18	C24	1.495090
C18	H39	1.096175
C19	C23	1.358095
C19	H41	1.075693
C20	H42	1.078368
C21	C22	1.352824
C21	H43	1.077240
C22	H44	1.077637
C23	H45	1.077955
C24	C25	1.325585
C24	H46	1.086844
C25	H48	1.083316
C25	H47	1.081330

Total SCF energy

	Value	Units
Total Energy	-1164.99814915	Eh
Nuclear Repulsion	2335.11785309	Eh
Electronic Energy	-3500.11600224	Eh
One Electron Energy	-6226.12193369	Eh
Two Electron Energy	2726.00593144	Eh
Potential Energy	-2325.07597845	Eh
Kinetic Energy	1160.07782930	Eh
Virial Ratio	2.00424137
Dispersion correction	-0.027964018	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.68176	-0.22233	-0.90409
y	-11.12832	10.89060	-0.23772
z	4.53547	-4.31435	0.22113
μ [Debye]			2.44170

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99814915	Eh
Final Single Point Energy	-1165.02611317
Nuclear Repulsion	2335.11785309	Eh
Dispersion correction	-0.027964018	Eh

Report data

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