terbutryne_CONF3_gas

Title:	terbutryne_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402620
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_CONF3_gas
S	-2.013679	3.110838	0.277909
N	1.942666	0.189395	0.129771
N	-0.105211	-0.807644	-0.255718
N	0.099678	1.509804	0.189711
N	-2.200396	-1.651443	-0.657244
N	-2.031358	0.573887	-0.206565
C	2.793480	-0.990672	-0.015430
C	4.223487	-0.507360	0.224133
C	2.441961	-2.053410	1.027484
C	2.691934	-1.569242	-1.428043
C	0.608963	0.278907	0.012543
C	-1.416613	-0.602006	-0.360377
C	-1.741994	-3.016488	-0.739679
C	-1.210117	1.572246	0.066976
C	-1.625143	-3.702188	0.614359
C	-0.622589	4.203445	0.625829
H	4.923126	-1.336518	0.125571
H	4.513675	0.255521	-0.501431
H	4.342439	-0.092592	1.227360
H	1.431199	-2.427778	0.882283
H	2.515994	-1.646532	2.036951
H	3.131267	-2.895993	0.952500
H	1.684897	-1.922378	-1.638912
H	2.954801	-0.818201	-2.174340
H	3.378420	-2.409904	-1.540831
H	2.388477	1.067514	0.336153
H	-3.187465	-1.460557	-0.655425
H	-2.441634	-3.559164	-1.377154
H	-0.778864	-3.029654	-1.248621
H	-0.912112	-3.179620	1.250728
H	-2.584696	-3.727478	1.131083
H	-1.281576	-4.730545	0.496484
H	-0.103780	3.908491	1.534017
H	-1.044496	5.198001	0.760291
H	0.082296	4.222039	-0.200998

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	1.802767
S1	C14	1.748562
N2	C7	1.462028
N2	C11	1.341834
N2	H26	1.006198
N3	C12	1.331546
N3	C11	1.327630
N4	C11	1.343826
N4	C14	1.317014
N5	H27	1.005359
N5	C13	1.442316
N5	C12	1.343043
N6	C14	1.321356
N6	C12	1.335775
C7	C8	1.528365
C7	C10	1.529879
C7	C9	1.529917
C8	H19	1.092084
C8	H18	1.092080
C8	H17	1.089363
C9	H20	1.087600
C9	H21	1.090896
C9	H22	1.091197
C10	H25	1.091191
C10	H23	1.087793
C10	H24	1.090927
C13	H29	1.089410
C13	H28	1.091040
C13	C15	1.522254
C15	H32	1.090620
C15	H30	1.089246
C15	H31	1.090131
C16	H35	1.086670
C16	H33	1.086723
C16	H34	1.088681

Total SCF energy

	Value	Units
Total Energy	-1064.59048446	Eh
Nuclear Repulsion	1281.27608655	Eh
Electronic Energy	-2345.86657101	Eh
One Electron Energy	-3998.73525642	Eh
Two Electron Energy	1652.86868540	Eh
Potential Energy	-2125.54208879	Eh
Kinetic Energy	1060.95160433	Eh
Virial Ratio	2.00342983
Dispersion correction	-0.015031765	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.15897	-17.18863	0.97034
y	-17.65168	16.89091	-0.76077
z	1.33801	-1.30101	0.03700
μ [Debye]			3.13549

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1064.59048446	Eh
Final Single Point Energy	-1064.60551623
Nuclear Repulsion	1281.27608655	Eh
Dispersion correction	-0.015031765	Eh

Report data

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