/GSH GSH-H_cc_101_OptFreq

Title:	/GSH GSH-H_cc_101_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303404
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_101_OptFreq
N	-1.455147	-1.425965	2.891215
H	-1.123628	-1.556774	3.835733
C	-2.730119	-2.018539	2.569970
H	-3.430262	-1.801785	3.379735
C	-2.617831	-3.533238	2.370909
O	-1.564868	-4.099480	2.309327
C	-0.499759	-0.989740	2.054851
C	-0.828266	-0.841146	0.551312
O	0.605828	-0.671079	2.492042
N	0.083602	0.113476	-0.054159
H	-1.812755	-0.378641	0.483062
C	-0.890724	-2.192814	-0.209688
H	-0.233524	1.071953	-0.066413
H	-0.205961	-2.151820	-1.051476
H	-0.594108	-3.026475	0.425271
O	-3.775360	-4.191299	2.253770
H	-4.537229	-3.603619	2.292730
H	-3.143140	-1.590171	1.655800
S	-2.528340	-2.640341	-0.832400
H	-2.631750	-1.653263	-1.731092
C	1.442736	0.044043	-0.060281
O	2.105658	1.074167	-0.135179
C	2.130841	-1.312004	-0.051295
H	2.125999	-1.665511	-1.086185
H	1.579876	-2.041259	0.538402
C	3.581754	-1.227675	0.421199
H	4.115170	-0.464909	-0.149272
H	4.073265	-2.180978	0.230245
C	3.725177	-0.945018	1.916253
H	3.193803	-1.704921	2.494024
N	3.147030	0.380959	2.300959
H	3.086893	0.989245	1.469882
H	2.180168	0.245565	2.626939
C	5.172567	-0.925012	2.397893
O	5.618482	-0.021718	3.056444
O	5.836684	-2.011595	2.029487
H	6.737856	-1.963926	2.380457
H	3.750814	0.803545	3.013298

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	1.442184
N1	C7	1.342596
N1	H2	1.009520
C3	C5	1.531844
C3	H4	1.092200
C3	H18	1.090776
C5	O16	1.336652
C5	O6	1.197144
C7	C8	1.546165
C7	O9	1.230855
C8	C12	1.552427
C8	N10	1.452378
C8	H11	1.089857
N10	C21	1.360920
N10	H13	1.009652
C12	S19	1.808269
C12	H15	1.089103
C12	H14	1.085904
O16	H17	0.962980
S19	H20	1.338904
C21	C23	1.520669
C21	O22	1.227286
C23	C26	1.528238
C23	H24	1.093612
C23	H25	1.087712
C26	C29	1.528284
C26	H27	1.091688
C26	H28	1.089419
C29	C34	1.525554
C29	N31	1.496819
C29	H30	1.092534
N31	H32	1.031658
N31	H33	1.029280
N31	H38	1.024969
C34	O36	1.325684
C34	O35	1.203524
O36	H37	0.968278

Total SCF energy

	Value	Units
Total Energy	-1406.23939617	Eh
Nuclear Repulsion	1849.51210879	Eh
Electronic Energy	-3255.75150496	Eh
One Electron Energy	-5582.05500972	Eh
Two Electron Energy	2326.30350476	Eh
Potential Energy	-2807.72835050	Eh
Kinetic Energy	1401.48895433	Eh
Virial Ratio	2.00338957
Dispersion correction	-0.082938175	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.51916	-1.28974	0.22942
y	3.23032	-1.88902	1.34131
z	-2.42469	3.32558	0.90088
μ [Debye]			4.14815

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23939617	Eh
Nuclear Repulsion	1849.51210879	Eh
Zero point vibrational energy	0.31154481	Eh
Dispersion correction	-0.082938175	Eh

Report data

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