terbutryne_CONF9_water

Title:	terbutryne_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402608
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_CONF9_water
S	-1.911355	3.189256	-0.085174
N	1.946256	0.118840	-0.051740
N	-0.141804	-0.810898	0.264199
N	0.155713	1.518393	-0.053681
N	-2.268980	-1.606772	0.578356
N	-2.017853	0.638061	0.245666
C	2.742055	-1.114649	-0.050759
C	2.342013	-2.031786	-1.206049
C	4.190475	-0.673188	-0.246130
C	2.625096	-1.852685	1.281719
C	0.621991	0.255627	0.057861
C	-1.448613	-0.572982	0.348773
C	-1.862177	-2.994262	0.509736
C	-1.151170	1.618145	0.048725
C	-1.717156	-3.520322	-0.908190
C	-0.521971	4.303142	-0.353302
H	2.438805	-1.520265	-2.165097
H	2.995830	-2.905009	-1.228922
H	1.317119	-2.386148	-1.108974
H	4.521954	-0.020820	0.564030
H	4.320888	-0.138691	-1.189300
H	4.847167	-1.542315	-0.263566
H	1.614085	-2.213727	1.459422
H	3.292175	-2.716100	1.284473
H	2.912232	-1.208541	2.114219
H	2.444614	0.977005	-0.229797
H	-3.254880	-1.407843	0.515074
H	-0.929086	-3.117963	1.057479
H	-2.614680	-3.572954	1.043932
H	-0.962236	-2.965353	-1.465312
H	-1.416470	-4.568542	-0.891926
H	-2.659807	-3.451646	-1.452303
H	0.161463	4.307673	0.492048
H	-0.953667	5.297748	-0.455862
H	0.017670	4.065189	-1.266301

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	1.750486
S1	C16	1.800839
N2	C7	1.467921
N2	H26	1.008222
N2	C11	1.335815
N3	C12	1.330980
N3	C11	1.327943
N4	C11	1.350716
N4	C14	1.314679
N5	H27	1.007758
N5	C13	1.447524
N5	C12	1.339564
N6	C14	1.323061
N6	C12	1.342122
C7	C9	1.526754
C7	C10	1.527702
C7	C8	1.528355
C8	H17	1.091236
C8	H19	1.088762
C8	H18	1.091109
C9	H21	1.091909
C9	H20	1.091706
C9	H22	1.089463
C10	H25	1.091066
C10	H24	1.091095
C10	H23	1.088151
C13	H28	1.089029
C13	H29	1.089271
C13	C15	1.519304
C15	H31	1.090615
C15	H32	1.090581
C15	H30	1.090082
C16	H35	1.086923
C16	H34	1.089092
C16	H33	1.087069

Solvation input


CPCM Dielectric	-0.02282908Eh
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	-1064.60408094	Eh
Nuclear Repulsion	1280.48236084	Eh
Electronic Energy	-2345.08644178	Eh
One Electron Energy	-3997.80505805	Eh
Two Electron Energy	1652.71861626	Eh
Potential Energy	-2125.51929382	Eh
Kinetic Energy	1060.91521288	Eh
Virial Ratio	2.00347706
Dispersion correction	-0.015068490	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.43947	-16.01989	1.41958
y	-18.14490	17.06767	-1.07723
z	-3.10040	2.82037	-0.28003
μ [Debye]			4.58514

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1064.60408094	Eh
Final Single Point Energy	-1064.61914943
CPCM Dielectric	-0.02282908	Eh
Nuclear Repulsion	1280.48236084	Eh
Dispersion correction	-0.015068490	Eh

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