terbutryne_CONF2_octanol

Title:	terbutryne_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402616
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_CONF2_octanol
S	-1.361442	3.393465	-0.303511
N	2.137147	0.043702	-0.192409
N	0.002386	-0.752927	0.194463
N	0.430383	1.538344	-0.224655
N	-2.162840	-1.389138	0.611385
N	-1.777611	0.816225	0.192846
C	2.892423	-1.203203	-0.032318
C	2.750141	-1.758264	1.384811
C	2.470286	-2.247454	-1.065453
C	4.353951	-0.829847	-0.273763
C	0.824288	0.261289	-0.066326
C	-1.280607	-0.427873	0.322272
C	-1.861841	-2.800411	0.695312
C	-0.867824	1.725885	-0.082972
C	-1.976094	-3.521772	-0.637418
C	-3.147742	3.312369	-0.079996
H	1.726806	-2.058581	1.604254
H	3.388502	-2.634649	1.509007
H	3.054647	-1.017392	2.126430
H	2.561712	-1.853981	-2.079427
H	1.442171	-2.574384	-0.919175
H	3.113327	-3.126126	-0.990625
H	4.505561	-0.438141	-1.281942
H	4.696972	-0.076485	0.438899
H	4.991143	-1.706476	-0.159163
H	2.674538	0.875292	-0.384388
H	-3.130231	-1.107108	0.634220
H	-0.862064	-2.923146	1.108786
H	-2.555016	-3.237828	1.414628
H	-1.753678	-4.582816	-0.514836
H	-2.984166	-3.438502	-1.046468
H	-1.278240	-3.117268	-1.371626
H	-3.615671	2.661924	-0.815161
H	-3.515921	4.326911	-0.228599
H	-3.416396	2.989126	0.922918

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	1.802055
S1	C14	1.753031
N2	C7	1.466575
N2	C11	1.336727
N2	H26	1.008557
N3	C11	1.331228
N3	C12	1.329687
N4	C11	1.345771
N4	C14	1.319313
N5	H27	1.007922
N5	C13	1.445453
N5	C12	1.336395
N6	C12	1.345936
N6	C14	1.315777
C7	C10	1.527663
C7	C8	1.528591
C7	C9	1.528407
C8	H18	1.091320
C8	H17	1.088834
C8	H19	1.091611
C9	H20	1.091477
C9	H21	1.088715
C9	H22	1.091405
C10	H23	1.092174
C10	H24	1.092293
C10	H25	1.089782
C13	H28	1.088843
C13	H29	1.090523
C13	C15	1.519732
C15	H30	1.091013
C15	H31	1.091084
C15	H32	1.090727
C16	H35	1.087427
C16	H34	1.089465
C16	H33	1.087430

Solvation input


CPCM Dielectric	-0.01984236Eh
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	-1064.61492863	Eh
Nuclear Repulsion	1274.34269690	Eh
Electronic Energy	-2338.95762553	Eh
One Electron Energy	-3985.53731066	Eh
Two Electron Energy	1646.57968513	Eh
Potential Energy	-2125.51636339	Eh
Kinetic Energy	1060.90143476	Eh
Virial Ratio	2.00350032
Dispersion correction	-0.014762937	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.79729	-9.04653	-0.24924
y	-21.65339	20.00797	-1.64542
z	-0.04453	0.28753	0.24300
μ [Debye]			4.27489

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1064.61492863	Eh
Final Single Point Energy	-1064.62969156
CPCM Dielectric	-0.01984236	Eh
Nuclear Repulsion	1274.3426969	Eh
Dispersion correction	-0.014762937	Eh

Report data

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