pefurazoate_CONF608_gas

Title:	pefurazoate_CONF608_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211148
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_CONF608_gas
O	0.838208	-1.148998	1.881065
O	-2.025569	-1.133106	-0.767475
O	-1.190987	-0.737435	2.732353
O	-0.365310	2.603287	-1.450113
N	-0.446165	1.232294	0.355830
N	1.612480	1.940651	-0.562176
N	3.688695	1.192276	-0.537126
C	0.050311	1.069955	1.722868
C	-0.562217	2.071473	2.701376
C	-1.892356	1.105332	0.147110
C	-0.194589	-0.369400	2.175211
C	0.199903	1.969237	-0.596646
C	-0.297257	3.514666	2.299307
C	-2.223220	0.188506	-0.969896
C	0.762312	-2.544594	2.201895
C	0.204458	-3.363348	1.055228
C	-2.720349	0.394572	-2.211311
C	1.027682	-3.261340	-0.228724
C	2.408436	2.973117	-1.007686
C	2.452316	0.885200	-0.311284
C	-2.842262	-0.893263	-2.812717
C	-2.403940	-1.776892	-1.887821
C	3.677176	2.494187	-0.963428
C	0.606695	-4.259238	-1.260175
C	0.277801	-3.970616	-2.512355
H	1.126066	1.238216	1.711340
H	-1.633358	1.898689	2.816055
H	-0.126730	1.878664	3.685349
H	-2.342943	2.079144	-0.049750
H	-2.333629	0.728995	1.069243
H	0.768372	3.707167	2.162308
H	-0.805202	3.786536	1.373464
H	-0.654110	4.196118	3.070643
H	0.170770	-2.689508	3.106571
H	1.791982	-2.835913	2.414164
H	-0.834272	-3.086642	0.865187
H	0.186477	-4.403722	1.396221
H	-2.955047	1.350667	-2.648101
H	2.083819	-3.431488	0.012469
H	0.961587	-2.254357	-0.645769
H	1.999298	3.922744	-1.303419
H	2.090361	-0.077618	0.011259
H	-3.203953	-1.124749	-3.800361
H	-2.294808	-2.848704	-1.886842
H	4.588126	3.011665	-1.217137
H	0.590515	-5.297829	-0.939018
H	-0.001480	-4.741844	-3.217560
H	0.280914	-2.952349	-2.881939

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	1.434008
O1	C11	1.327013
O2	C14	1.351554
O2	C22	1.346403
O3	C11	1.199444
O4	C12	1.204114
N5	C10	1.466681
N5	C8	1.463433
N5	C12	1.366638
N6	C12	1.413287
N6	C19	1.377683
N6	C20	1.371950
N7	C23	1.369977
N7	C20	1.293806
C8	C11	1.528507
C8	C9	1.528302
C8	H26	1.088896
C9	C13	1.521404
C9	H28	1.093173
C9	H27	1.091031
C10	C14	1.482479
C10	H29	1.090914
C10	H30	1.089349
C13	H31	1.091508
C13	H32	1.090462
C13	H33	1.089348
C14	C17	1.353038
C15	C16	1.515389
C15	H35	1.090938
C15	H34	1.090578
C16	C18	1.528606
C16	H37	1.094978
C16	H36	1.091623
C17	C21	1.426559
C17	H38	1.077027
C18	C24	1.495634
C18	H39	1.096608
C18	H40	1.091929
C19	C23	1.356847
C19	H41	1.075474
C20	H42	1.077991
C21	C22	1.352168
C21	H43	1.076962
C22	H44	1.077354
C23	H45	1.077953
C24	C25	1.326435
C24	H46	1.087233
C25	H48	1.083268
C25	H47	1.081714

Total SCF energy

	Value	Units
Total Energy	-1164.99816219	Eh
Nuclear Repulsion	2368.52303887	Eh
Electronic Energy	-3533.52120106	Eh
One Electron Energy	-6293.35665028	Eh
Two Electron Energy	2759.83544923	Eh
Potential Energy	-2325.07410641	Eh
Kinetic Energy	1160.07594422	Eh
Virial Ratio	2.00424301
Dispersion correction	-0.028730865	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.89785	0.44611	-0.45174
y	-7.50992	7.22323	-0.28669
z	4.59905	-3.84138	0.75767
μ [Debye]			2.35762

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99816219	Eh
Final Single Point Energy	-1165.02689305
Nuclear Repulsion	2368.52303887	Eh
Dispersion correction	-0.028730865	Eh

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