/GSH GSH-H_tc_170_OptFreq

Title:	/GSH GSH-H_tc_170_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302677
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C10H18N3O6S
Calculation type:	Geometry optimization
Method:	( Grid 0.1 )

JOB |

Atomic coordinates [Å]

38
/GSH GSH-H_tc_170_OptFreq
N	-1.443255	1.072898	2.097062
H	-1.909716	1.559656	2.846417
C	-1.011528	-0.268696	2.378178
H	0.052241	-0.421180	2.183188
C	-1.783050	-1.351642	1.645527
O	-2.612205	-1.172823	0.795515
C	-1.486467	1.806206	0.946451
C	-0.923667	1.319319	-0.397532
O	-1.977937	2.914393	0.948132
N	-0.194018	0.055735	-0.433099
H	-0.221597	2.100827	-0.692039
C	-2.073478	1.267383	-1.405437
H	-0.686732	-0.736217	-0.815007
H	-2.804226	0.521024	-1.095283
H	-2.541609	2.247209	-1.423786
O	-1.381074	-2.566772	2.052361
H	-1.920667	-3.229118	1.599337
H	-1.141321	-0.445467	3.446702
S	-1.392581	0.847415	-3.036498
H	-2.560631	0.787275	-3.682999
C	1.118593	-0.031766	-0.265760
O	1.785439	0.950735	0.114925
C	1.751514	-1.388365	-0.505677
H	1.811433	-1.894667	0.464002
H	1.088337	-1.991066	-1.127658
C	3.136280	-1.357460	-1.166163
H	3.114899	-0.747433	-2.074700
H	3.379429	-2.372462	-1.480055
C	4.295216	-0.907467	-0.271419
H	4.183460	-1.348580	0.722026
N	4.292397	0.574158	-0.088037
H	4.630731	1.043746	-0.926212
H	3.245637	0.853669	0.081061
C	5.631199	-1.410812	-0.818129
O	5.812252	-2.547915	-1.129480
O	6.549608	-0.431764	-0.882506
H	7.377938	-0.806024	-1.216491
H	4.894457	0.865145	0.678526

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	1.437111
N1	C7	1.365106
N1	H2	1.007994
C3	C5	1.518155
C3	H4	1.092189
C3	H18	1.090797
C5	O16	1.342996
C5	O6	1.200831
C7	C8	1.536259
C7	O9	1.212281
C8	C12	1.529913
C8	N10	1.459554
C8	H11	1.091051
N10	C21	1.326125
N10	H13	1.007873
C12	S19	1.816688
C12	H14	1.089605
C12	H15	1.086067
O16	H17	0.967002
S19	H20	1.336384
C21	C23	1.516084
C21	O22	1.246961
C23	C26	1.534527
C23	H24	1.095541
C23	H25	1.090831
C26	C29	1.531729
C26	H27	1.094545
C26	H28	1.089898
C29	C34	1.528757
C29	N31	1.492933
C29	H30	1.092704
N31	H33	1.096552
N31	H32	1.018587
N31	H38	1.017236
C34	O36	1.343932
C34	O35	1.192779
O36	H37	0.968373

Total SCF energy

	Value	Units
Total Energy	-1406.22833323	Eh
Nuclear Repulsion	1812.19460713	Eh
Electronic Energy	-3218.42294036	Eh
One Electron Energy	-5508.24569244	Eh
Two Electron Energy	2289.82275208	Eh
Potential Energy	-2806.85874217	Eh
Kinetic Energy	1400.63040893	Eh
Virial Ratio	2.00399672
Dispersion correction	-0.078677207	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.31754	-1.39227	3.92527
y	-2.35968	1.07700	-1.28269
z	0.28388	0.22851	0.51239
μ [Debye]			10.57692

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22833323	Eh
Nuclear Repulsion	1812.19460713	Eh
Zero point vibrational energy	0.30918494	Eh
Dispersion correction	-0.078677207	Eh

Report data

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