/GSH GSH-H_cc_255_OptFreq

Title:	/GSH GSH-H_cc_255_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303252
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_255_OptFreq
N	-1.491959	-1.790835	2.855350
H	-1.217588	-1.819345	3.827041
C	-2.881450	-2.090626	2.542297
H	-3.486282	-1.892582	3.428335
C	-3.174551	-3.533552	2.115468
O	-4.210362	-3.818973	1.600125
C	-0.556729	-1.220934	2.060884
C	-0.908371	-0.969173	0.579194
O	0.536641	-0.909912	2.526492
N	-0.012359	0.023140	0.017003
H	-1.893821	-0.502390	0.553089
C	-1.028277	-2.256479	-0.253145
H	-0.373859	0.964706	-0.019663
H	-0.087331	-2.797855	-0.308381
H	-1.747242	-2.932923	0.204357
O	-2.215532	-4.446112	2.354362
H	-1.449482	-4.031481	2.765009
H	-3.265355	-1.443542	1.756595
S	-1.684878	-1.948603	-1.904006
H	-0.677828	-1.179918	-2.333593
C	1.345068	0.010106	-0.017864
O	1.960722	1.070608	-0.080085
C	2.095596	-1.311755	-0.051723
H	1.608047	-2.062589	0.564598
H	2.053017	-1.664529	-1.086380
C	3.558745	-1.159035	0.361736
H	4.024391	-0.349919	-0.203494
H	4.097127	-2.075830	0.124052
C	3.738297	-0.913270	1.859819
H	3.300121	-1.735913	2.429770
N	3.061848	0.343200	2.314671
H	3.649127	0.784689	3.030228
H	2.935442	0.979111	1.510472
C	5.196358	-0.779921	2.290578
O	5.582173	0.134351	2.971008
O	5.938852	-1.786227	1.852669
H	6.846772	-1.671327	2.169648
H	2.119235	0.123196	2.659511

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	1.455528
N1	C7	1.353004
N1	H2	1.010087
C3	C5	1.533012
C3	H4	1.090920
C3	H18	1.087855
C5	O16	1.345196
C5	O6	1.191616
C7	C8	1.543516
C7	O9	1.228407
C8	C12	1.537635
C8	N10	1.450373
C8	H11	1.090724
N10	C21	1.357937
N10	H13	1.009244
C12	S19	1.803124
C12	H15	1.088024
C12	H14	1.086977
O16	H17	0.963007
S19	H20	1.337749
C21	C23	1.520446
C21	O22	1.227830
C23	C26	1.528096
C23	H25	1.093973
C23	H24	1.086880
C26	C29	1.528690
C26	H27	1.091320
C26	H28	1.089432
C29	C34	1.526197
C29	N31	1.497728
C29	H30	1.092513
N31	H33	1.033004
N31	H38	1.027539
N31	H32	1.025588
C34	O36	1.325033
C34	O35	1.203217
O36	H37	0.968502

Total SCF energy

	Value	Units
Total Energy	-1406.22709508	Eh
Nuclear Repulsion	1823.25146702	Eh
Electronic Energy	-3229.47856210	Eh
One Electron Energy	-5528.65713226	Eh
Two Electron Energy	2299.17857016	Eh
Potential Energy	-2806.87121036	Eh
Kinetic Energy	1400.64411528	Eh
Virial Ratio	2.00398601
Dispersion correction	-0.081547505	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.88528	-2.27052	2.61476
y	1.85186	-0.72368	1.12817
z	0.73967	1.20689	1.94656
μ [Debye]			8.76784

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22709508	Eh
Final Single Point Energy	-1406.31360851
Nuclear Repulsion	1823.25146702	Eh
Zero point vibrational energy	0.31114719	Eh
Dispersion correction	-0.081547505	Eh


Total enthalpy	-1405.97785082	Eh
Final Gibbs free energy	-1406.04363897	Eh

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