/GSH GSH-H_cc_145_OptFreq

Title:	/GSH GSH-H_cc_145_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303361
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_cc_145_OptFreq
N	-3.024188	0.147040	-0.156650
H	-3.905005	0.275786	-0.632387
C	-2.809372	0.929475	1.038883
H	-3.695643	0.905096	1.672225
C	-2.487529	2.397491	0.786179
O	-2.926633	3.308492	1.420449
C	-2.246122	-0.798899	-0.757073
C	-0.874933	-1.155153	-0.165235
O	-2.635258	-1.407158	-1.730614
N	-0.018589	0.027034	-0.035256
H	-0.449332	-1.810811	-0.921848
C	-1.035732	-1.965786	1.135144
H	-0.427360	0.947884	-0.163122
H	-0.122026	-1.908743	1.726494
H	-1.843195	-1.581848	1.756405
O	-1.594572	2.551902	-0.223522
H	-1.419558	3.497694	-0.321787
H	-1.985849	0.520858	1.624711
S	-1.285475	-3.725410	0.809934
H	-2.325136	-3.585071	-0.023042
C	1.312463	0.026035	0.010124
O	1.924291	1.114710	-0.012382
C	2.059092	-1.288355	0.124290
H	2.215788	-1.472007	1.192539
H	1.440449	-2.111376	-0.230759
C	3.403252	-1.345767	-0.614792
H	3.288273	-1.011821	-1.650633
H	3.710849	-2.390575	-0.657420
C	4.566470	-0.593788	0.041409
H	4.549122	-0.763803	1.120119
N	4.443433	0.877997	-0.172355
H	3.371460	1.108820	-0.061450
H	5.018096	1.408483	0.477739
C	5.904318	-1.135696	-0.460936
O	6.192112	-2.291520	-0.399947
O	6.688944	-0.165577	-0.961754
H	7.520168	-0.563602	-1.258955
H	4.746031	1.130669	-1.111482

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	1.444870
N1	C7	1.364073
N1	H2	1.009326
C3	C5	1.523979
C3	H18	1.090116
C3	H4	1.089584
C5	O16	1.356728
C5	O6	1.193748
C7	C8	1.535366
C7	O9	1.212101
C8	C12	1.540769
C8	N10	1.465533
C8	H11	1.087882
N10	C21	1.331826
N10	H13	1.015583
C12	S19	1.806768
C12	H14	1.089866
C12	H15	1.088747
O16	H17	0.966855
S19	H20	1.339567
C21	C23	1.515952
C21	O22	1.249021
C23	C26	1.535026
C23	H24	1.095188
C23	H25	1.089102
C26	C29	1.532693
C26	H27	1.094398
C26	H28	1.089980
C29	C34	1.528349
C29	N31	1.492308
C29	H30	1.092164
N31	H32	1.102137
N31	H38	1.018513
N31	H33	1.016993
C34	O36	1.344466
C34	O35	1.192675
O36	H37	0.968342

Total SCF energy

	Value	Units
Total Energy	-1406.22257980	Eh
Nuclear Repulsion	1766.30630319	Eh
Electronic Energy	-3172.52888299	Eh
One Electron Energy	-5416.19464172	Eh
Two Electron Energy	2243.66575873	Eh
Potential Energy	-2806.82891772	Eh
Kinetic Energy	1400.60633791	Eh
Virial Ratio	2.00400986
Dispersion correction	-0.077978790	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.84252	-2.70914	4.13338
y	-0.09611	1.77825	1.68213
z	1.96546	-1.80243	0.16303
μ [Debye]			11.35047

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.2225798	Eh
Final Single Point Energy	-1406.30484944
Nuclear Repulsion	1766.30630319	Eh
Zero point vibrational energy	0.30919951	Eh
Dispersion correction	-0.077978790	Eh


Total enthalpy	-1405.97215505	Eh
Final Gibbs free energy	-1406.03917662	Eh

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