/GSH GSH-H_tt_267_OptFreq

Title:	/GSH GSH-H_tt_267_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302220
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_267_OptFreq
N	-1.025536	1.521918	2.183975
H	-0.772110	0.552773	2.256695
C	-1.507045	2.248406	3.325743
H	-2.048202	3.127054	2.973591
C	-0.428927	2.721617	4.277704
O	0.726147	2.342235	4.307278
C	-0.994992	2.117053	0.955188
C	-0.741106	1.199203	-0.243842
O	-1.253606	3.287609	0.782114
N	-0.002295	-0.013681	0.071272
H	-0.168835	1.795317	-0.955861
C	-2.115578	0.856710	-0.834378
H	-0.445502	-0.875742	-0.210191
H	-2.743189	0.377903	-0.078425
H	-2.606739	1.781034	-1.130147
O	-0.901723	3.603173	5.143017
H	-0.194446	3.860123	5.751452
H	-2.205073	1.644778	3.912632
S	-2.064703	-0.312892	-2.210288
H	-1.352166	0.451413	-3.047571
C	1.358063	0.008707	0.031793
O	1.996150	1.045053	-0.030524
C	2.066388	-1.338823	0.069206
H	1.364330	-2.168436	-0.020165
H	2.707948	-1.354687	-0.814502
C	2.927313	-1.557196	1.327207
H	3.604705	-2.390042	1.118573
H	2.296050	-1.861265	2.163244
C	3.743150	-0.325652	1.735638
H	3.857628	0.357272	0.891891
N	5.127733	-0.657311	2.230782
H	5.159950	-1.558496	2.706572
H	5.825495	-0.653170	1.490243
C	3.152178	0.512922	2.877269
O	3.902534	1.045025	3.668072
O	1.855359	0.555892	2.855037
H	1.460364	1.258135	3.464100
H	5.323430	0.086820	2.932428

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	1.436409
N1	C7	1.365663
N1	H2	1.004368
C3	C5	1.514099
C3	H18	1.093640
C3	H4	1.090360
C5	O16	1.322665
C5	O6	1.216142
C7	C8	1.531202
C7	O9	1.211213
C8	C12	1.534669
C8	N10	1.454725
C8	H11	1.090787
N10	C21	1.361115
N10	H13	1.009358
C12	S19	1.806567
C12	H14	1.092985
C12	H15	1.087701
O16	H17	0.967707
S19	H20	1.338997
C21	C23	1.522814
C21	O22	1.218627
C23	C26	1.539950
C23	H25	1.092150
C23	H24	1.090473
C26	C29	1.532680
C26	H27	1.093627
C26	H28	1.090829
C29	C34	1.534854
C29	N31	1.507394
C29	H30	1.091512
N31	H38	1.041314
N31	H32	1.019582
N31	H33	1.017491
C34	O36	1.297721
C34	O35	1.213069
O36	H37	1.010012

Total SCF energy

	Value	Units
Total Energy	-1406.23520534	Eh
Nuclear Repulsion	1875.10230470	Eh
Electronic Energy	-3281.33751005	Eh
One Electron Energy	-5635.57963917	Eh
Two Electron Energy	2354.24212912	Eh
Potential Energy	-2806.87613972	Eh
Kinetic Energy	1400.64093438	Eh
Virial Ratio	2.00399408
Dispersion correction	-0.078343812	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.98945	-3.02998	3.95947
y	-10.71706	7.22449	-3.49257
z	-2.21972	3.57949	1.35977
μ [Debye]			13.85793

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23520534	Eh
Final Single Point Energy	-1406.32022139
Nuclear Repulsion	1875.1023047	Eh
Zero point vibrational energy	0.31007172	Eh
Dispersion correction	-0.078343812	Eh


Total enthalpy	-1405.98622714	Eh
Final Gibbs free energy	-1406.05179711	Eh

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