prometryne_CONF5_gas

Title:	prometryne_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402704
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H19N5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
prometryne_CONF5_gas
S	3.320368	-1.515411	0.030204
N	-1.488945	-1.973081	0.058970
N	0.177498	2.308935	-0.091141
N	-0.727513	0.197369	-0.009506
N	1.615640	0.546799	-0.033708
N	0.757948	-1.648403	0.040462
C	-2.896537	-1.639035	0.038563
C	-1.090085	3.007911	-0.070499
C	-3.585585	-2.159410	1.294838
C	-3.554860	-2.171775	-1.229278
C	-1.196456	3.943003	-1.268980
C	-1.278983	3.752213	1.246810
C	-0.465745	-1.106849	0.027946
C	0.345426	0.978111	-0.042151
C	1.736731	-0.764202	0.009595
C	4.450613	-0.106663	-0.026638
H	-2.950010	-0.551059	0.032519
H	-1.859059	2.240978	-0.152442
H	-1.221113	-2.943942	0.080675
H	1.027681	2.848515	-0.091430
H	-3.532988	-3.248837	1.354633
H	-4.640314	-1.882603	1.300960
H	-3.122924	-1.749794	2.192080
H	-3.070294	-1.770574	-2.118773
H	-3.500038	-3.261616	-1.277140
H	-4.609291	-1.895562	-1.264459
H	-1.095791	3.393578	-2.204320
H	-2.160360	4.452415	-1.276978
H	-0.421342	4.712549	-1.243494
H	-1.222967	3.067579	2.092430
H	-2.249920	4.247944	1.276939
H	-0.514549	4.520626	1.382580
H	5.059344	-0.158067	-0.926326
H	5.097140	-0.121446	0.847661
H	3.871172	0.813401	-0.033568

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C16	1.807002
S1	C15	1.752896
N2	H19	1.007361
N2	C7	1.446830
N2	C13	1.340992
N3	C8	1.447674
N3	H20	1.006955
N3	C14	1.342271
N4	C13	1.330755
N4	C14	1.327336
N5	C14	1.341471
N5	C15	1.317293
N6	C13	1.338231
N6	C15	1.319386
C7	H17	1.089306
C7	C10	1.524671
C7	C9	1.524403
C8	C11	1.523834
C8	C12	1.524786
C8	H18	1.089138
C9	H21	1.092334
C9	H22	1.090465
C9	H23	1.089442
C10	H24	1.089481
C10	H25	1.092268
C10	H26	1.090576
C11	H29	1.092544
C11	H27	1.089432
C11	H28	1.090264
C12	H31	1.090585
C12	H30	1.089465
C12	H32	1.092360
C16	H33	1.087490
C16	H34	1.087481
C16	H35	1.087344

Total SCF energy

	Value	Units
Total Energy	-1064.59179633	Eh
Nuclear Repulsion	1249.41703891	Eh
Electronic Energy	-2314.00883525	Eh
One Electron Energy	-3935.00773206	Eh
Two Electron Energy	1620.99889681	Eh
Potential Energy	-2125.54705721	Eh
Kinetic Energy	1060.95526088	Eh
Virial Ratio	2.00342760
Dispersion correction	-0.013055162	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.85608	18.93708	-0.91901
y	11.88674	-10.92676	0.95998
z	-0.04347	0.02224	-0.02123
μ [Debye]			3.37837

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1064.59179633	Eh
Final Single Point Energy	-1064.6048515
Nuclear Repulsion	1249.41703891	Eh
Dispersion correction	-0.013055162	Eh

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