terbutryne_CONF3_octanol

Title:	terbutryne_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402615
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_octanol
S	-2.001360	3.121170	0.278481
N	1.949143	0.187608	0.134803
N	-0.103869	-0.806969	-0.230523
N	0.108562	1.513007	0.196414
N	-2.199889	-1.651480	-0.621775
N	-2.026114	0.579901	-0.185569
C	2.811982	-0.988224	-0.016720
C	4.236619	-0.485113	0.207609
C	2.487483	-2.051256	1.032577
C	2.707914	-1.571088	-1.425923
C	0.620420	0.276448	0.025723
C	-1.416645	-0.606279	-0.335196
C	-1.750833	-3.021173	-0.732364
C	-1.198664	1.575681	0.078203
C	-1.710602	-3.756312	0.598478
C	-0.625309	4.235744	0.612367
H	4.946910	-1.305221	0.103860
H	4.508450	0.282291	-0.520594
H	4.359457	-0.063798	1.207870
H	1.484923	-2.456319	0.904784
H	2.563064	-1.641480	2.041371
H	3.194281	-2.879344	0.955581
H	1.707958	-1.946493	-1.637942
H	2.956893	-0.820771	-2.178581
H	3.406674	-2.401646	-1.539949
H	2.406265	1.065528	0.328498
H	-3.192145	-1.475871	-0.621913
H	-2.431313	-3.529699	-1.416681
H	-0.767468	-3.034577	-1.201790
H	-1.012077	-3.287810	1.293918
H	-2.695753	-3.775854	1.068801
H	-1.391565	-4.789365	0.450661
H	-0.107912	3.973830	1.532368
H	-1.060374	5.227518	0.728008
H	0.081826	4.260135	-0.213416

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	1.802019
S1	C14	1.752988
N2	C7	1.466298
N2	C11	1.336150
N2	H26	1.008574
N3	C12	1.332146
N3	C11	1.328175
N4	C11	1.349152
N4	C14	1.314055
N5	H27	1.007676
N5	C13	1.445663
N5	C12	1.337178
N6	C14	1.321297
N6	C12	1.341963
C7	C8	1.527427
C7	C10	1.528533
C7	C9	1.528516
C8	H19	1.092299
C8	H18	1.092282
C8	H17	1.089887
C9	H20	1.088822
C9	H21	1.091464
C9	H22	1.091431
C10	H25	1.091373
C10	H23	1.088941
C10	H24	1.091540
C13	H29	1.089746
C13	H28	1.090844
C13	C15	1.520917
C15	H32	1.091253
C15	H30	1.091361
C15	H31	1.091837
C16	H35	1.087452
C16	H33	1.087520
C16	H34	1.089160

Solvation input


CPCM Dielectric	-0.01980430Eh
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	-1064.61497801	Eh
Nuclear Repulsion	1277.40557085	Eh
Electronic Energy	-2342.02054885	Eh
One Electron Energy	-3991.60939891	Eh
Two Electron Energy	1649.58885006	Eh
Potential Energy	-2125.51497371	Eh
Kinetic Energy	1060.89999570	Eh
Virial Ratio	2.00350173
Dispersion correction	-0.014877565	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.04296	-16.64534	1.39762
y	-17.69222	16.67215	-1.02007
z	1.12975	-1.11310	0.01665
μ [Debye]			4.39823

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1064.61497801	Eh
Final Single Point Energy	-1064.62985557
CPCM Dielectric	-0.0198043	Eh
Nuclear Repulsion	1277.40557085	Eh
Dispersion correction	-0.014877565	Eh

Report data

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