/GSH GSH-H_tt_059_OptFreq

Title:	/GSH GSH-H_tt_059_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302420
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_059_OptFreq
N	0.341396	2.622224	2.066456
H	0.582039	3.195747	1.275463
C	1.066034	2.831535	3.314099
H	1.398288	3.863948	3.371653
C	2.289331	1.915698	3.309948
O	3.416771	2.313154	3.124953
C	-0.320804	1.477308	1.842756
C	-0.744954	1.173444	0.403688
O	-0.501856	0.634840	2.722072
N	0.010921	-0.015561	0.005867
H	-0.483269	1.996985	-0.259943
C	-2.240744	0.896832	0.324802
H	-0.442839	-0.905377	0.138986
H	-2.512312	0.666075	-0.705563
H	-2.502782	0.043199	0.950258
O	2.043930	0.612172	3.425360
H	1.071366	0.454412	3.446596
H	0.413436	2.606619	4.158054
S	-3.217253	2.335056	0.814005
H	-3.147370	2.126097	2.133940
C	1.356803	0.006491	-0.039435
O	1.974957	1.074144	-0.032429
C	2.044463	-1.344781	-0.063767
H	1.723074	-1.894568	0.826426
H	1.664694	-1.905776	-0.921791
C	3.572080	-1.309004	-0.131445
H	3.906795	-0.754245	-1.012011
H	3.911547	-2.336895	-0.262749
C	4.282039	-0.747860	1.114294
H	3.748506	-1.023129	2.024538
N	4.383898	0.737654	1.061944
H	5.292882	0.985163	0.660755
H	3.586024	1.091055	0.493216
C	5.713656	-1.267909	1.190409
O	6.666471	-0.576150	0.948190
O	5.753759	-2.552970	1.522875
H	6.676335	-2.846317	1.538072
H	4.297168	1.183658	1.992681

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	1.457918
N1	C7	1.341411
N1	H2	1.006234
C3	C5	1.528146
C3	H18	1.090290
C3	H4	1.086086
C5	O16	1.331436
C5	O6	1.209676
C7	C8	1.530736
C7	O9	1.231149
C8	C12	1.523196
C8	N10	1.464016
C8	H11	1.089543
N10	C21	1.346825
N10	H13	1.007666
C12	S19	1.805928
C12	H14	1.090252
C12	H15	1.090206
O16	H17	0.985505
S19	H20	1.338199
C21	C23	1.516379
C21	O22	1.233712
C23	C26	1.529534
C23	H24	1.094532
C23	H25	1.093227
C26	C29	1.539737
C26	H27	1.093247
C26	H28	1.090430
C29	C34	1.525048
C29	N31	1.489922
C29	H30	1.090401
N31	H33	1.041608
N31	H38	1.035719
N31	H32	1.023946
C34	O36	1.327977
C34	O35	1.202105
O36	H37	0.968210

Total SCF energy

	Value	Units
Total Energy	-1406.26163622	Eh
Nuclear Repulsion	1879.91236226	Eh
Electronic Energy	-3286.17399848	Eh
One Electron Energy	-5642.93482092	Eh
Two Electron Energy	2356.76082244	Eh
Potential Energy	-2806.92597995	Eh
Kinetic Energy	1400.66434373	Eh
Virial Ratio	2.00399617
Dispersion correction	-0.081728442	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.09031	1.05839	0.96808
y	-4.66883	3.40461	-1.26422
z	-3.91618	3.08762	-0.82855
μ [Debye]			4.56246

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.26163622	Eh
Final Single Point Energy	-1406.34863586
Nuclear Repulsion	1879.91236226	Eh
Zero point vibrational energy	0.31152123	Eh
Dispersion correction	-0.081728442	Eh


Total enthalpy	-1406.01387997	Eh
Final Gibbs free energy	-1406.07878493	Eh

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