terbutryne_CONF1_gas

Title:	terbutryne_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402621
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
terbutryne_CONF1_gas
S	-0.668668	3.096022	-0.104936
N	1.731797	-1.158638	0.046817
N	-0.526025	-1.277870	0.220739
N	0.544494	0.821336	-0.015827
N	-2.808075	-1.313379	0.438895
N	-1.806992	0.716351	0.177256
C	3.078741	-0.601920	-0.081085
C	3.406564	0.321747	1.093453
C	4.024764	-1.801593	-0.054886
C	3.241738	0.140944	-1.407928
C	0.560363	-0.507997	0.084208
C	-1.671638	-0.618353	0.270858
C	-2.883270	-2.753852	0.467040
C	-0.666506	1.353704	0.035774
C	-2.887385	-3.391313	-0.915024
C	-2.429883	3.466825	0.005348
H	4.438129	0.669815	1.020077
H	2.754917	1.192636	1.104666
H	3.296937	-0.203702	2.043370
H	3.826301	-2.485117	-0.883264
H	3.935025	-2.358433	0.880581
H	5.058725	-1.470106	-0.141783
H	4.271514	0.483687	-1.521054
H	3.011155	-0.513498	-2.249693
H	2.588230	1.009006	-1.457789
H	1.642691	-2.157062	0.133915
H	-3.654279	-0.773016	0.397451
H	-2.043248	-3.132132	1.048207
H	-3.790545	-3.022944	1.009950
H	-3.728454	-3.039301	-1.512835
H	-1.967212	-3.156532	-1.447961
H	-2.965158	-4.476244	-0.836158
H	-2.843318	3.142245	0.956421
H	-2.982913	2.999684	-0.805004
H	-2.519103	4.548559	-0.075629

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	C14	1.747992
S1	C16	1.803202
N2	C11	1.340518
N2	H26	1.006169
N2	C7	1.463063
N3	C11	1.338501
N3	C12	1.322839
N4	C11	1.333186
N4	C14	1.323858
N5	H27	1.004874
N5	C13	1.442709
N5	C12	1.342679
N6	C14	1.314133
N6	C12	1.344811
C7	C9	1.528025
C7	C10	1.529355
C7	C8	1.529761
C8	H17	1.091174
C8	H19	1.091081
C8	H18	1.087758
C9	H21	1.092347
C9	H20	1.092155
C9	H22	1.089270
C10	H23	1.091196
C10	H25	1.087700
C10	H24	1.090885
C13	H28	1.089260
C13	H29	1.091013
C13	C15	1.521997
C15	H31	1.088973
C15	H30	1.090269
C15	H32	1.090570
C16	H35	1.088424
C16	H34	1.086616
C16	H33	1.086656

Total SCF energy

	Value	Units
Total Energy	-1064.59118997	Eh
Nuclear Repulsion	1272.69070917	Eh
Electronic Energy	-2337.28189914	Eh
One Electron Energy	-3981.74546440	Eh
Two Electron Energy	1644.46356526	Eh
Potential Energy	-2125.54780849	Eh
Kinetic Energy	1060.95661852	Eh
Virial Ratio	2.00342575
Dispersion correction	-0.014166320	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.39739	-8.84365	-0.44626
y	-12.25423	11.35135	-0.90288
z	-2.21413	2.26451	0.05038
μ [Debye]			2.56316

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1064.59118997	Eh
Final Single Point Energy	-1064.60535629
Nuclear Repulsion	1272.69070917	Eh
Dispersion correction	-0.014166320	Eh

Report data

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