/GSH GSH-H_tc_275_OptFreq

Title:	/GSH GSH-H_tc_275_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302578
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C10H18N3O6S
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

38
/GSH GSH-H_tc_275_OptFreq
N	-1.808018	1.625764	2.561749
H	-2.375747	1.246721	3.303526
C	-1.240185	2.931078	2.740189
H	-1.286660	3.512386	1.816103
C	0.201226	2.928359	3.219239
O	0.942187	1.969567	3.228148
C	-1.654325	0.787404	1.510014
C	-0.797821	1.214419	0.307667
O	-2.163207	-0.318195	1.488952
N	0.031123	0.050953	0.018873
H	-0.124319	2.038032	0.527665
C	-1.690019	1.563126	-0.885369
H	-0.450970	-0.834670	0.080631
H	-1.082621	1.662210	-1.783300
H	-2.407120	0.757782	-1.049547
O	0.563860	4.147135	3.609791
H	1.483206	4.137104	3.905426
H	-1.834012	3.488049	3.465156
S	-2.656454	3.070374	-0.625846
H	-1.704668	3.934386	-0.998136
C	1.363791	0.081660	0.055872
O	2.001130	1.144503	0.114482
C	2.070113	-1.261456	0.053570
H	1.400173	-2.033594	0.437809
H	2.293118	-1.520850	-0.984457
C	3.374755	-1.256765	0.857066
H	4.141774	-0.672920	0.342194
H	3.738887	-2.281575	0.920102
C	3.222652	-0.728377	2.293057
H	2.235242	-0.982068	2.684244
N	3.336303	0.767422	2.320025
H	4.299288	1.052340	2.484910
H	2.978159	1.116642	1.389645
C	4.234911	-1.385244	3.226505
O	4.283169	-2.565702	3.389088
O	5.047909	-0.490436	3.819144
H	5.667660	-0.969208	4.388106
H	2.727380	1.189434	3.028496

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
N1	C3	1.434615
N1	C7	1.353741
N1	H2	1.008079
C3	C5	1.518934
C3	H4	1.092709
C3	H18	1.090149
C5	O16	1.330206
C5	O6	1.211769
C7	C8	1.536743
C7	O9	1.217273
C8	C12	1.530016
C8	N10	1.457465
C8	H11	1.086436
N10	C21	1.333535
N10	H13	1.010226
C12	S19	1.809184
C12	H15	1.090765
C12	H14	1.088591
O16	H17	0.965763
S19	H20	1.338287
C21	C23	1.517517
C21	O22	1.240674
C23	C26	1.532227
C23	H25	1.092939
C23	H24	1.092088
C26	C29	1.537660
C26	H27	1.092834
C26	H28	1.089404
C29	C34	1.525604
C29	N31	1.500353
C29	H30	1.091955
N31	H33	1.056328
N31	H38	1.025091
N31	H32	1.017696
C34	O36	1.346428
C34	O35	1.192578
O36	H37	0.968004

Total SCF energy

	Value	Units
Total Energy	-1406.24829650	Eh
Nuclear Repulsion	1850.71775197	Eh
Electronic Energy	-3256.96604847	Eh
One Electron Energy	-5585.14954282	Eh
Two Electron Energy	2328.18349436	Eh
Potential Energy	-2806.90913982	Eh
Kinetic Energy	1400.66084332	Eh
Virial Ratio	2.00398915
Dispersion correction	-0.079022806	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.71572	-2.81332	2.90240
y	-0.85972	1.63860	0.77888
z	-3.86287	4.92326	1.06039
μ [Debye]			8.09993

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.2482965	Eh
Final Single Point Energy	-1406.33257929
Nuclear Repulsion	1850.71775197	Eh
Zero point vibrational energy	0.31050626	Eh
Dispersion correction	-0.079022806	Eh


Total enthalpy	-1405.99782611	Eh
Final Gibbs free energy	-1406.06372994	Eh

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