terbutryne_CONF10_octanol

Title:	terbutryne_CONF10_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402617
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_CONF10_octanol
S	-1.283030	2.964953	0.035907
N	1.692667	-1.012659	-0.074943
N	-0.546660	-1.356034	-0.189945
N	0.314907	0.843451	-0.015295
N	-2.823887	-1.620241	-0.364073
N	-2.016867	0.500825	-0.174144
C	2.991496	-0.336255	0.017054
C	3.125315	0.429983	1.332540
C	4.035883	-1.449995	-0.019530
C	3.222140	0.593738	-1.174066
C	0.463696	-0.487366	-0.092802
C	-1.760432	-0.819023	-0.236082
C	-2.798903	-3.065060	-0.357592
C	-0.938408	1.249225	-0.059495
C	-3.111143	-3.662319	1.004893
C	0.358877	3.694282	0.173554
H	2.421531	1.258811	1.394597
H	2.953638	-0.226576	2.187346
H	4.132102	0.840927	1.425087
H	5.039080	-1.028061	0.039188
H	3.972380	-2.025768	-0.945725
H	3.917074	-2.140777	0.818291
H	4.229120	1.012395	-1.130667
H	3.127075	0.052717	-2.117404
H	2.517378	1.423887	-1.186502
H	1.709927	-2.019021	-0.142651
H	-3.722222	-1.163902	-0.338404
H	-3.527490	-3.415069	-1.090572
H	-1.822013	-3.397311	-0.703089
H	-4.094301	-3.348138	1.359662
H	-3.111881	-4.752023	0.949993
H	-2.371338	-3.364958	1.749351
H	0.967346	3.486345	-0.703542
H	0.875276	3.359044	1.070047
H	0.205370	4.770698	0.242562

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	1.801867
S1	C14	1.752595
N2	C11	1.336646
N2	C7	1.467291
N2	H26	1.008785
N3	C11	1.335979
N3	C12	1.328063
N4	C11	1.341350
N4	C14	1.318106
N5	C13	1.445050
N5	C12	1.337635
N5	H27	1.007924
N6	C12	1.345955
N6	C14	1.317695
C7	C9	1.527252
C7	C10	1.528676
C7	C8	1.528245
C8	H19	1.091357
C8	H17	1.089091
C8	H18	1.091438
C9	H21	1.092421
C9	H22	1.092355
C9	H20	1.089899
C10	H24	1.091617
C10	H23	1.091405
C10	H25	1.089032
C13	H29	1.088151
C13	H28	1.091148
C13	C15	1.520058
C15	H31	1.091086
C15	H32	1.090850
C15	H30	1.091408
C16	H35	1.089494
C16	H34	1.087544
C16	H33	1.087552

Solvation input


CPCM Dielectric	-0.01973730Eh
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	-1064.61434633	Eh
Nuclear Repulsion	1273.83355493	Eh
Electronic Energy	-2338.44790126	Eh
One Electron Energy	-3984.47887407	Eh
Two Electron Energy	1646.03097280	Eh
Potential Energy	-2125.51283189	Eh
Kinetic Energy	1060.89848556	Eh
Virial Ratio	2.00350256
Dispersion correction	-0.014735597	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.63993	-15.49964	1.14030
y	-10.18908	9.05128	-1.13780
z	2.71948	-2.67170	0.04778
μ [Debye]			4.09627

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1064.61434633	Eh
Final Single Point Energy	-1064.62908193
CPCM Dielectric	-0.0197373	Eh
Nuclear Repulsion	1273.83355493	Eh
Dispersion correction	-0.014735597	Eh

Report data

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