terbutryne_CONF8_octanol

Title:	terbutryne_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402613
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_CONF8_octanol
S	-1.895373	3.206597	-0.077464
N	1.947433	0.121671	-0.083275
N	-0.145248	-0.812018	0.200596
N	0.160395	1.522370	-0.065520
N	-2.279700	-1.600597	0.487414
N	-2.014079	0.647101	0.215526
C	2.754135	-1.103323	-0.061139
C	2.369145	-2.039178	-1.206467
C	4.199399	-0.648835	-0.254276
C	2.633127	-1.820188	1.282986
C	0.622403	0.257586	0.023484
C	-1.451811	-0.568771	0.293239
C	-1.884596	-2.990948	0.498639
C	-1.145809	1.626721	0.035628
C	-1.749167	-3.596517	-0.888936
C	-0.485796	4.301797	-0.317800
H	3.038884	-2.900674	-1.226655
H	1.351104	-2.410920	-1.102572
H	2.450699	-1.532596	-2.170018
H	4.330935	-0.128737	-1.205693
H	4.868416	-1.509012	-0.252354
H	4.518256	0.021518	0.546813
H	3.304994	-2.679864	1.309988
H	2.907421	-1.157482	2.105791
H	1.622062	-2.182766	1.460216
H	2.441387	0.988980	-0.227667
H	-3.263702	-1.383698	0.487861
H	-0.949405	-3.092020	1.048658
H	-2.641221	-3.532386	1.066676
H	-0.984110	-3.086665	-1.474969
H	-1.467396	-4.648095	-0.816703
H	-2.690137	-3.540305	-1.437883
H	0.176177	4.304669	0.544090
H	-0.898726	5.301455	-0.442341
H	0.075379	4.045641	-1.212265

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	1.752325
S1	C16	1.801147
N2	C7	1.466925
N2	H26	1.008496
N2	C11	1.336254
N3	C12	1.332238
N3	C11	1.328424
N4	C11	1.349463
N4	C14	1.314264
N5	H27	1.007624
N5	C13	1.445444
N5	C12	1.337075
N6	C14	1.321329
N6	C12	1.341838
C7	C9	1.527301
C7	C10	1.528140
C7	C8	1.528338
C8	H19	1.091653
C8	H18	1.088758
C8	H17	1.091391
C9	H20	1.092244
C9	H22	1.092148
C9	H21	1.089721
C10	H24	1.091524
C10	H23	1.091411
C10	H25	1.088635
C13	H28	1.089642
C13	H29	1.090093
C13	C15	1.520006
C15	H31	1.091068
C15	H32	1.090838
C15	H30	1.090273
C16	H35	1.086555
C16	H34	1.088732
C16	H33	1.086771

Solvation input


CPCM Dielectric	-0.01984711Eh
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	-1064.61487787	Eh
Nuclear Repulsion	1278.77944593	Eh
Electronic Energy	-2343.39432380	Eh
One Electron Energy	-3994.35740290	Eh
Two Electron Energy	1650.96307910	Eh
Potential Energy	-2125.52525300	Eh
Kinetic Energy	1060.91037513	Eh
Virial Ratio	2.00349181
Dispersion correction	-0.014970064	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.45443	-16.11158	1.34285
y	-18.23905	17.17267	-1.06637
z	-2.65383	2.51571	-0.13811
μ [Debye]			4.37270

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1064.61487787	Eh
Final Single Point Energy	-1064.62984793
CPCM Dielectric	-0.01984711	Eh
Nuclear Repulsion	1278.77944593	Eh
Dispersion correction	-0.014970064	Eh

Report data

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