/GSH GSH-H_tt_313_OptFreq

Title:	/GSH GSH-H_tt_313_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302176
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_313_OptFreq
N	-1.120191	2.667932	2.242337
H	-1.745144	3.176743	1.632920
C	-1.081663	3.137782	3.608563
H	-1.307088	2.329565	4.307077
C	-2.117572	4.233788	3.750021
O	-2.812792	4.612465	2.844180
C	-0.490789	1.566405	1.836473
C	-0.755336	1.168557	0.366035
O	0.240064	0.907589	2.577983
N	0.023115	0.004871	0.013675
H	-0.437521	2.006042	-0.258672
C	-2.237962	0.889664	0.108897
H	-0.439786	-0.886896	0.108237
H	-2.831497	1.780966	0.304341
H	-2.364493	0.615155	-0.937075
O	-2.150075	4.716930	4.990898
H	-2.822237	5.411403	5.031408
H	-0.101161	3.539780	3.874500
S	-2.786264	-0.475990	1.178262
H	-3.866649	-0.809627	0.465799
C	1.365161	0.045221	0.014038
O	1.982662	1.112849	0.054162
C	2.078231	-1.287305	0.074332
H	1.476343	-2.065871	-0.396536
H	3.013801	-1.209284	-0.479133
C	2.335177	-1.695609	1.535888
H	2.707428	-2.719591	1.546873
H	1.399921	-1.680706	2.100183
C	3.372277	-0.867393	2.295515
H	3.472020	-1.279713	3.302788
N	2.965674	0.564220	2.452401
H	2.904326	1.008123	1.510716
H	1.998351	0.644144	2.813916
C	4.758137	-0.954348	1.658900
O	5.158188	-1.922900	1.087423
O	5.466866	0.169329	1.863764
H	6.345997	0.056149	1.475101
H	3.622888	1.074741	3.036345

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	1.445274
N1	C7	1.332004
N1	H2	1.010368
C3	C5	1.514710
C3	H18	1.092570
C3	H4	1.091766
C5	O16	1.332013
C5	O6	1.203027
C7	C8	1.546110
C7	O9	1.232080
C8	C12	1.530386
C8	N10	1.443713
C8	H11	1.092083
N10	C21	1.342652
N10	H13	1.009192
C12	S19	1.819117
C12	H15	1.088771
C12	H14	1.088532
O16	H17	0.967334
S19	H20	1.336469
C21	C23	1.512524
C21	O22	1.233996
C23	C26	1.539116
C23	H24	1.090940
C23	H25	1.089817
C26	C29	1.529232
C26	H28	1.092408
C26	H27	1.089601
C29	C34	1.527563
C29	N31	1.496481
C29	H30	1.092957
N31	H32	1.042873
N31	H33	1.035758
N31	H38	1.016638
C34	O36	1.344216
C34	O35	1.193616
O36	H37	0.967853

Total SCF energy

	Value	Units
Total Energy	-1406.25809203	Eh
Nuclear Repulsion	1827.47645271	Eh
Electronic Energy	-3233.73454474	Eh
One Electron Energy	-5539.12687708	Eh
Two Electron Energy	2305.39233235	Eh
Potential Energy	-2806.92988574	Eh
Kinetic Energy	1400.67179371	Eh
Virial Ratio	2.00398830
Dispersion correction	-0.080027808	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.69924	-0.61939	1.07985
y	-4.34758	4.25233	-0.09525
z	-1.41805	2.14343	0.72539
μ [Debye]			3.31541

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25809203	Eh
Final Single Point Energy	-1406.34315384
Nuclear Repulsion	1827.47645271	Eh
Zero point vibrational energy	0.31079442	Eh
Dispersion correction	-0.080027808	Eh


Total enthalpy	-1406.00831785	Eh
Final Gibbs free energy	-1406.07427866	Eh

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