terbutryne_CONF1_water

Title:	terbutryne_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402612
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_CONF1_water
S	-0.709853	3.056809	-0.151446
N	1.789283	-1.137303	0.059821
N	-0.463511	-1.304910	0.249573
N	0.553420	0.816983	-0.028384
N	-2.747954	-1.387240	0.513835
N	-1.794238	0.656468	0.197658
C	3.137153	-0.569314	-0.057110
C	3.457795	0.358031	1.114311
C	4.088457	-1.763209	-0.013628
C	3.321159	0.163697	-1.384641
C	0.607313	-0.514114	0.092741
C	-1.630177	-0.679472	0.306366
C	-2.843641	-2.829031	0.442652
C	-0.672019	1.316389	0.030396
C	-3.185991	-3.335422	-0.948039
C	-2.467363	3.441044	-0.061550
H	4.492741	0.696098	1.045122
H	2.820505	1.239718	1.123367
H	3.341542	-0.159875	2.067559
H	3.902665	-2.452609	-0.839276
H	3.988312	-2.316430	0.922298
H	5.120309	-1.421885	-0.089576
H	4.358177	0.486961	-1.486380
H	3.092688	-0.489408	-2.228085
H	2.690027	1.047053	-1.453561
H	1.734870	-2.137854	0.170233
H	-3.609595	-0.868020	0.444788
H	-1.904986	-3.258123	0.783762
H	-3.609336	-3.146637	1.150702
H	-4.142392	-2.936215	-1.287586
H	-2.423021	-3.051438	-1.673244
H	-3.261466	-4.423263	-0.946399
H	-2.894058	3.158216	0.896984
H	-3.023285	2.971963	-0.869016
H	-2.543935	4.521936	-0.170105

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	1.750303
S1	C16	1.801266
N2	H26	1.008094
N2	C11	1.336601
N2	C7	1.467323
N3	C11	1.340380
N3	C12	1.324956
N4	C11	1.337683
N4	C14	1.324599
N5	H27	1.008356
N5	C13	1.446715
N5	C12	1.339180
N6	C14	1.312573
N6	C12	1.350359
C7	C9	1.527172
C7	C10	1.527580
C7	C8	1.528073
C8	H17	1.090958
C8	H19	1.091065
C8	H18	1.087930
C9	H22	1.089490
C9	H20	1.091552
C9	H21	1.091806
C10	H24	1.090937
C10	H23	1.090989
C10	H25	1.087840
C13	H29	1.090182
C13	H28	1.086991
C13	C15	1.519097
C15	H31	1.090272
C15	H30	1.090578
C15	H32	1.090457
C16	H35	1.089025
C16	H34	1.086779
C16	H33	1.086668

Solvation input


CPCM Dielectric	-0.02206112Eh
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	-1064.60369817	Eh
Nuclear Repulsion	1266.81228626	Eh
Electronic Energy	-2331.41598443	Eh
One Electron Energy	-3970.73856037	Eh
Two Electron Energy	1639.32257595	Eh
Potential Energy	-2125.51514078	Eh
Kinetic Energy	1060.91144261	Eh
Virial Ratio	2.00348027
Dispersion correction	-0.013979733	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.08127	-8.67979	-0.59852
y	-11.81989	10.46998	-1.34991
z	-2.33995	2.37040	0.03044
μ [Debye]			3.75414

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1064.60369817	Eh
Final Single Point Energy	-1064.6176779
CPCM Dielectric	-0.02206112	Eh
Nuclear Repulsion	1266.81228626	Eh
Dispersion correction	-0.013979733	Eh

Report data

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