terbutryne_CONF10_water

Title:	terbutryne_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402611
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_CONF10_water
S	-1.280561	2.953063	0.059622
N	1.676656	-1.027478	-0.076859
N	-0.562721	-1.367748	-0.231581
N	0.300521	0.827449	-0.013835
N	-2.838245	-1.619696	-0.458194
N	-2.031458	0.493922	-0.194255
C	2.971966	-0.343420	0.023917
C	3.097371	0.426622	1.337454
C	4.023540	-1.449779	-0.003801
C	3.208267	0.587363	-1.164990
C	0.448886	-0.501619	-0.108087
C	-1.774040	-0.825503	-0.280884
C	-2.817387	-3.064074	-0.384772
C	-0.950530	1.237498	-0.061406
C	-3.014768	-3.599085	1.023495
C	0.367794	3.668008	0.196271
H	2.392876	1.254470	1.393981
H	2.928939	-0.227634	2.194322
H	4.103173	0.839986	1.427420
H	5.021675	-1.017899	0.060857
H	3.969614	-2.026984	-0.929074
H	3.903247	-2.138553	0.834701
H	4.213419	1.007975	-1.109266
H	3.126326	0.047036	-2.109458
H	2.502804	1.416178	-1.181692
H	1.704580	-2.031681	-0.164463
H	-3.736522	-1.168626	-0.382603
H	-3.609226	-3.435909	-1.035486
H	-1.878923	-3.423022	-0.801245
H	-3.972486	-3.278743	1.435699
H	-3.003003	-4.689568	1.017978
H	-2.225321	-3.258214	1.694263
H	0.971241	3.457058	-0.683170
H	0.883420	3.324397	1.089505
H	0.222555	4.744949	0.269226

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	1.801914
S1	C14	1.751209
N2	C11	1.336010
N2	C7	1.468305
N2	H26	1.008404
N3	C11	1.337452
N3	C12	1.328064
N4	C11	1.340641
N4	C14	1.317396
N5	C13	1.446393
N5	C12	1.339669
N5	H27	1.008008
N6	C12	1.347090
N6	C14	1.318696
C7	C9	1.526632
C7	C10	1.528298
C7	C8	1.527767
C8	H19	1.091147
C8	H17	1.088504
C8	H18	1.091166
C9	H21	1.091881
C9	H22	1.091772
C9	H20	1.089484
C10	H24	1.091186
C10	H23	1.091032
C10	H25	1.088527
C13	H29	1.087662
C13	H28	1.090275
C13	C15	1.519346
C15	H31	1.090560
C15	H32	1.090573
C15	H30	1.090759
C16	H35	1.089137
C16	H34	1.087109
C16	H33	1.087228

Solvation input


CPCM Dielectric	-0.02266552Eh
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	-1064.60370521	Eh
Nuclear Repulsion	1276.20814168	Eh
Electronic Energy	-2340.81184689	Eh
One Electron Energy	-3989.27561278	Eh
Two Electron Energy	1648.46376589	Eh
Potential Energy	-2125.51349485	Eh
Kinetic Energy	1060.90978965	Eh
Virial Ratio	2.00348184
Dispersion correction	-0.014843275	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.82260	-15.59415	1.22844
y	-10.03815	8.88877	-1.14938
z	2.95781	-2.85250	0.10531
μ [Debye]			4.28444

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1064.60370521	Eh
Final Single Point Energy	-1064.61854848
CPCM Dielectric	-0.02266552	Eh
Nuclear Repulsion	1276.20814168	Eh
Dispersion correction	-0.014843275	Eh

Report data

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