/GSH GSH-H_cc_033_OptFreq

Title:	/GSH GSH-H_cc_033_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303472
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C10H18N3O6S
Calculation type:	Geometry optimization Minimum
Method:	( Grid 0.1 )

JOB |

Atomic coordinates [Å]

38
/GSH GSH-H_cc_033_OptFreq
N	-1.758616	-1.173227	-2.115596
H	-1.979327	-1.773065	-2.896728
C	-1.721152	0.265387	-2.344834
H	-0.719427	0.672635	-2.236911
C	-2.643641	1.040857	-1.406850
O	-2.257927	1.952906	-0.733404
C	-1.376584	-1.856361	-1.016301
C	-0.912209	-1.156859	0.272867
O	-1.409942	-3.090909	-1.030344
N	-0.037848	-0.017112	0.112131
H	-0.364299	-1.944319	0.773961
C	-2.092214	-0.839834	1.206251
H	-0.427209	0.911571	0.213764
H	-2.561590	0.108177	0.950588
H	-2.852114	-1.615812	1.129971
O	-3.918090	0.626401	-1.344898
H	-4.077080	-0.125021	-1.926020
H	-2.050682	0.439536	-3.370746
S	-1.546068	-0.690530	2.925985
H	-1.629460	-1.993150	3.221304
C	1.329445	-0.063543	0.061858
O	2.013977	0.932941	0.100014
C	1.964855	-1.444963	-0.081444
H	1.351283	-2.069565	-0.732799
H	2.910852	-1.271987	-0.597079
C	2.192985	-2.120056	1.281900
H	1.324304	-1.995504	1.929966
H	3.025662	-1.644903	1.806478
C	2.439423	-3.629021	1.166891
H	2.446123	-4.101943	2.147684
N	3.746570	-3.931148	0.474757
H	3.461651	-4.313244	-0.452254
H	4.320741	-3.098649	0.349894
C	1.376488	-4.248778	0.249033
O	1.693537	-4.678559	-0.836834
O	0.174974	-4.136444	0.745100
H	-0.518132	-4.020384	0.026157
H	4.297402	-4.634305	0.964152

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	1.457245
N1	C7	1.349470
N1	H2	1.009300
C3	C5	1.527139
C3	H18	1.091519
C3	H4	1.086716
C5	O16	1.341578
C5	O6	1.197555
C7	C8	1.538474
C7	O9	1.235078
C8	C12	1.537570
C8	N10	1.445464
C8	H11	1.082309
N10	C21	1.369005
N10	H13	1.012118
C12	S19	1.810539
C12	H15	1.088765
C12	H14	1.088302
O16	H17	0.963128
S19	H20	1.338277
C21	C23	1.527286
C21	O22	1.209554
C23	C26	1.538343
C23	H24	1.091266
C23	H25	1.091197
C26	C29	1.533276
C26	H28	1.092842
C26	H27	1.090921
C29	C34	1.535055
C29	N31	1.509624
C29	H30	1.088878
N31	H32	1.042365
N31	H33	1.018979
N31	H38	1.018505
C34	O36	1.304736
C34	O35	1.210099
O36	H37	1.005358

Total SCF energy

	Value	Units
Total Energy	-1406.19659992	Eh
Nuclear Repulsion	1924.65115739	Eh
Electronic Energy	-3330.84775730	Eh
One Electron Energy	-5732.30113852	Eh
Two Electron Energy	2401.45338122	Eh
Potential Energy	-2806.79553010	Eh
Kinetic Energy	1400.59893018	Eh
Virial Ratio	2.00399663
Dispersion correction	-0.084065415	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	9.37637	-5.79606	3.58031
y	-6.95455	2.97634	-3.97821
z	0.15935	-0.72100	-0.56165
μ [Debye]			13.67861

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.19659992	Eh
Nuclear Repulsion	1924.65115739	Eh
Zero point vibrational energy	0.31037393	Eh
Dispersion correction	-0.084065415	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License