terbutryne_CONF3_water

Title:	terbutryne_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402610
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_water
S	-2.012687	3.103983	0.286956
N	1.951565	0.182814	0.120491
N	-0.096664	-0.803018	-0.279690
N	0.109387	1.509682	0.192172
N	-2.185141	-1.650076	-0.698886
N	-2.024393	0.574892	-0.210643
C	2.804911	-1.001629	-0.026984
C	4.231967	-0.515705	0.215345
C	2.460389	-2.068336	1.011935
C	2.713811	-1.580175	-1.438370
C	0.624395	0.275451	0.003337
C	-1.408961	-0.605944	-0.380982
C	-1.728286	-3.022911	-0.732344
C	-1.198067	1.569471	0.070173
C	-1.672589	-3.680560	0.636067
C	-0.662170	4.239846	0.648045
H	4.931118	-1.345307	0.115404
H	4.520183	0.250911	-0.506602
H	4.348136	-0.100617	1.218472
H	1.458093	-2.468474	0.869346
H	2.528791	-1.667192	2.024301
H	3.164836	-2.898059	0.935266
H	1.719294	-1.963397	-1.658632
H	2.966525	-0.828096	-2.187390
H	3.419516	-2.405433	-1.545259
H	2.416565	1.050449	0.338288
H	-3.179336	-1.491292	-0.654753
H	-2.410605	-3.572808	-1.379781
H	-0.750628	-3.057551	-1.210043
H	-0.986315	-3.158815	1.303894
H	-2.656902	-3.696920	1.105622
H	-1.330277	-4.712054	0.544410
H	-0.146425	3.975379	1.567573
H	-1.121058	5.218868	0.777434
H	0.048026	4.295401	-0.172759

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	1.801240
S1	C14	1.750808
N2	C7	1.467261
N2	C11	1.335547
N2	H26	1.008192
N3	C12	1.330873
N3	C11	1.327827
N4	C11	1.350636
N4	C14	1.314494
N5	H27	1.007762
N5	C13	1.447243
N5	C12	1.339302
N6	C14	1.323201
N6	C12	1.342440
C7	C8	1.526871
C7	C10	1.528079
C7	C9	1.528369
C8	H19	1.091814
C8	H18	1.091777
C8	H17	1.089514
C9	H20	1.088595
C9	H21	1.091091
C9	H22	1.091130
C10	H25	1.091098
C10	H23	1.088319
C10	H24	1.091109
C13	H29	1.088674
C13	H28	1.089551
C13	C15	1.519261
C15	H32	1.090669
C15	H30	1.090497
C15	H31	1.090698
C16	H35	1.086823
C16	H33	1.086953
C16	H34	1.088946

Solvation input


CPCM Dielectric	-0.02275652Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
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	-1064.60417721	Eh
Nuclear Repulsion	1278.95954363	Eh
Electronic Energy	-2343.56372084	Eh
One Electron Energy	-3994.76923880	Eh
Two Electron Energy	1651.20551796	Eh
Potential Energy	-2125.51733499	Eh
Kinetic Energy	1060.91315778	Eh
Virial Ratio	2.00347910
Dispersion correction	-0.014973460	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.02368	-16.54980	1.47388
y	-17.62332	16.58887	-1.03444
z	1.49113	-1.36348	0.12765
μ [Debye]			4.58842

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1064.60417721	Eh
Final Single Point Energy	-1064.61915066
CPCM Dielectric	-0.02275652	Eh
Nuclear Repulsion	1278.95954363	Eh
Dispersion correction	-0.014973460	Eh

Report data

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