terbutryne_CONF5_octanol

Title:	terbutryne_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402614
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_CONF5_octanol
S	-0.667704	3.111240	0.019723
N	1.737429	-1.141115	-0.041978
N	-0.525580	-1.271776	-0.157177
N	0.542732	0.836317	-0.016492
N	-2.814073	-1.321504	-0.309277
N	-1.813676	0.718299	-0.126344
C	3.092967	-0.586244	0.032075
C	3.299917	0.204913	1.322955
C	4.028696	-1.793318	0.032656
C	3.403575	0.282478	-1.186411
C	0.565220	-0.499675	-0.072652
C	-1.681051	-0.623068	-0.191252
C	-2.900303	-2.762939	-0.377741
C	-0.672134	1.360663	-0.045349
C	-2.922946	-3.440799	0.982001
C	-2.423920	3.513213	-0.018646
H	4.340767	0.523656	1.401798
H	2.675799	1.096109	1.359274
H	3.072441	-0.407460	2.197478
H	5.066855	-1.465421	0.082210
H	3.911556	-2.388839	-0.875508
H	3.843679	-2.442192	0.891492
H	3.261256	-0.278089	-2.112292
H	2.773091	1.169208	-1.225164
H	4.443190	0.613181	-1.154778
H	1.660389	-2.145389	-0.092536
H	-3.669287	-0.789698	-0.281740
H	-3.811863	-3.002044	-0.925796
H	-2.069445	-3.140940	-0.972694
H	-3.765040	-3.095247	1.583117
H	-3.021082	-4.520816	0.862197
H	-2.005344	-3.249570	1.538900
H	-2.935759	3.167842	0.876524
H	-2.908758	3.104393	-0.901534
H	-2.485988	4.599975	-0.058603

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	1.751792
S1	C16	1.802040
N2	C7	1.466577
N2	C11	1.336585
N2	H26	1.008493
N3	C11	1.339078
N3	C12	1.325555
N4	C11	1.337361
N4	C14	1.323507
N5	H27	1.007456
N5	C13	1.445634
N5	C12	1.336219
N6	C14	1.312368
N6	C12	1.349469
C7	C9	1.527291
C7	C8	1.528113
C7	C10	1.528353
C8	H19	1.091575
C8	H17	1.091413
C8	H18	1.088610
C9	H20	1.089838
C9	H22	1.092185
C9	H21	1.092304
C10	H25	1.091405
C10	H24	1.088716
C10	H23	1.091671
C13	H28	1.090173
C13	H29	1.089577
C13	C15	1.519508
C15	H31	1.091064
C15	H32	1.090274
C15	H30	1.090811
C16	H33	1.087469
C16	H35	1.089266
C16	H34	1.087057

Solvation input


CPCM Dielectric	-0.01915401Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1064.61520970	Eh
Nuclear Repulsion	1269.00678777	Eh
Electronic Energy	-2333.62199747	Eh
One Electron Energy	-3975.08635398	Eh
Two Electron Energy	1641.46435651	Eh
Potential Energy	-2125.52242630	Eh
Kinetic Energy	1060.90721660	Eh
Virial Ratio	2.00349512
Dispersion correction	-0.014071434	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.42968	-9.06413	-0.63446
y	-12.28708	10.98429	-1.30279
z	2.09276	-2.16805	-0.07529
μ [Debye]			3.68820

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1064.6152097	Eh
Final Single Point Energy	-1064.62928113
CPCM Dielectric	-0.01915401	Eh
Nuclear Repulsion	1269.00678777	Eh
Dispersion correction	-0.014071434	Eh

Report data

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