/GSH GSH-H_cc_216_OptFreq

Title:	/GSH GSH-H_cc_216_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303291
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_216_OptFreq
N	-2.645171	-1.569455	-1.342402
H	-2.928102	-2.210246	-2.069331
C	-3.014035	-0.176982	-1.511869
H	-2.241997	0.482604	-1.125636
C	-4.348243	0.270692	-0.903621
O	-4.703567	1.405752	-1.020151
C	-1.792206	-2.137488	-0.455765
C	-1.211807	-1.326909	0.725636
O	-1.468187	-3.312436	-0.578678
N	-0.310841	-0.266370	0.302692
H	-0.652559	-2.073581	1.290235
C	-2.279563	-0.764851	1.663000
H	-0.614800	0.692282	0.384260
H	-1.781746	-0.345887	2.537050
H	-2.856751	0.026984	1.187574
O	-5.078708	-0.645399	-0.257730
H	-4.594471	-1.475677	-0.149057
H	-3.084914	0.038155	-2.578571
S	-3.378619	-2.123851	2.149977
H	-4.338384	-1.353776	2.673760
C	0.948858	-0.408218	-0.209263
O	1.585247	0.542303	-0.613503
C	1.529455	-1.813981	-0.251541
H	2.167825	-1.930352	0.628574
H	0.753572	-2.567763	-0.183649
C	2.347633	-1.984278	-1.533328
H	3.285996	-1.431851	-1.450399
H	1.794381	-1.552353	-2.373134
C	2.639044	-3.452605	-1.868400
H	3.269000	-3.941978	-1.127320
N	3.324587	-3.495958	-3.210815
H	2.561149	-3.498647	-3.907773
H	3.930368	-2.688382	-3.356392
C	1.320443	-4.194964	-2.092671
O	0.805027	-4.183870	-3.183561
O	0.855258	-4.732346	-0.990008
H	-0.107821	-4.868183	-1.052871
H	3.872499	-4.346221	-3.343595

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	1.450435
N1	C7	1.355115
N1	H2	1.009499
C3	C5	1.533130
C3	H18	1.090487
C3	H4	1.086403
C5	O16	1.337900
C5	O6	1.195071
C7	C8	1.545836
C7	O9	1.224989
C8	C12	1.527961
C8	N10	1.454429
C8	H11	1.090435
N10	C21	1.367136
N10	H13	1.008989
C12	S19	1.814374
C12	H14	1.089640
C12	H15	1.089118
O16	H17	0.967294
S19	H20	1.337353
C21	C23	1.521529
C21	O22	1.213215
C23	C26	1.530162
C23	H24	1.093463
C23	H25	1.083878
C26	C29	1.534007
C26	H28	1.094496
C26	H27	1.092052
C29	C34	1.529740
C29	N31	1.507954
C29	H30	1.088820
N31	H32	1.033729
N31	H38	1.020189
N31	H33	1.019972
C34	O36	1.311885
C34	O35	1.206573
O36	H37	0.974641

Total SCF energy

	Value	Units
Total Energy	-1406.18823217	Eh
Nuclear Repulsion	1914.51603373	Eh
Electronic Energy	-3320.70426590	Eh
One Electron Energy	-5711.65902907	Eh
Two Electron Energy	2390.95476317	Eh
Potential Energy	-2806.77707607	Eh
Kinetic Energy	1400.58884390	Eh
Virial Ratio	2.00399788
Dispersion correction	-0.081313391	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	13.87098	-8.00648	5.86450
y	-1.26030	-1.76797	-3.02828
z	-2.97091	0.52548	-2.44544
μ [Debye]			17.89090

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.18823217	Eh
Final Single Point Energy	-1406.28429671
Nuclear Repulsion	1914.51603373	Eh
Zero point vibrational energy	0.31011444	Eh
Dispersion correction	-0.081313391	Eh


Total enthalpy	-1405.94258701	Eh
Final Gibbs free energy	-1406.00819273	Eh

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