/GSH GSH-H_tt_038_OptFreq

Title:	/GSH GSH-H_tt_038_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302440
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_tt_038_OptFreq
N	-0.947637	2.827535	2.139289
H	-1.555846	3.332794	1.510167
C	-0.849155	3.379686	3.471254
H	-1.091097	2.628044	4.225118
C	-1.829171	4.530530	3.569077
O	-2.528842	4.887458	2.657848
C	-0.388425	1.669995	1.790408
C	-0.718326	1.195408	0.356897
O	0.324989	1.017787	2.554205
N	0.029657	0.002309	0.037110
H	-0.419710	1.992558	-0.327178
C	-2.214606	0.925595	0.182713
H	-0.445769	-0.875239	0.186186
H	-2.784917	1.835400	0.361165
H	-2.394363	0.600819	-0.840867
O	-1.807521	5.088179	4.778630
H	-2.444683	5.815894	4.791409
H	0.155753	3.751063	3.685993
S	-2.731737	-0.375221	1.344933
H	-3.852378	-0.720228	0.703487
C	1.373507	0.021720	0.016219
O	2.007978	1.076933	-0.000468
C	2.066062	-1.320442	0.128378
H	1.459718	-2.103348	-0.329540
H	3.009462	-1.266934	-0.416609
C	2.291044	-1.683565	1.606983
H	2.601510	-2.726049	1.671284
H	1.352860	-1.591821	2.158912
C	3.362408	-0.873585	2.342669
H	3.427384	-1.243503	3.368682
N	3.040252	0.581533	2.410655
H	3.753007	1.086291	2.932736
H	2.995189	0.967549	1.444145
C	4.760000	-0.970369	1.740005
O	5.454980	-0.008610	1.558550
O	5.100101	-2.231015	1.482454
H	6.007223	-2.244583	1.144436
H	2.091249	0.744992	2.788625

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	1.445234
N1	C7	1.332042
N1	H2	1.010445
C3	C5	1.514742
C3	H18	1.092645
C3	H4	1.091702
C5	O16	1.332088
C5	O6	1.203028
C7	C8	1.545646
C7	O9	1.231958
C8	C12	1.530357
C8	N10	1.444032
C8	H11	1.092052
N10	C21	1.344153
N10	H13	1.009130
C12	S19	1.819424
C12	H15	1.088810
C12	H14	1.088506
O16	H17	0.967320
S19	H20	1.336532
C21	C23	1.514467
C21	O22	1.231384
C23	C26	1.539074
C23	H24	1.091001
C23	H25	1.090815
C26	C29	1.531379
C26	H28	1.092352
C26	H27	1.089631
C29	C34	1.525069
C29	N31	1.491903
C29	H30	1.092595
N31	H33	1.041720
N31	H38	1.034498
N31	H32	1.017531
C34	O36	1.330875
C34	O35	1.200376
O36	H37	0.968148

Total SCF energy

	Value	Units
Total Energy	-1406.26088634	Eh
Nuclear Repulsion	1830.01969862	Eh
Electronic Energy	-3236.28058496	Eh
One Electron Energy	-5544.21967942	Eh
Two Electron Energy	2307.93909446	Eh
Potential Energy	-2806.93940719	Eh
Kinetic Energy	1400.67852085	Eh
Virial Ratio	2.00398547
Dispersion correction	-0.080085531	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.15625	-0.22246	0.93379
y	-6.17557	4.93601	-1.23956
z	-1.59580	2.12048	0.52468
μ [Debye]			4.16403

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.26088634	Eh
Final Single Point Energy	-1406.3460702
Nuclear Repulsion	1830.01969862	Eh
Zero point vibrational energy	0.31087158	Eh
Dispersion correction	-0.080085531	Eh


Total enthalpy	-1406.01095718	Eh
Final Gibbs free energy	-1406.07692928	Eh

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