/GSH GSH-H_tc_223_OptFreq

Title:	/GSH GSH-H_tc_223_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302626
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_tc_223_OptFreq
N	-2.074636	1.773938	-2.365648
H	-1.964330	1.988499	-3.346622
C	-3.412398	1.908339	-1.826410
H	-4.090646	1.225683	-2.345079
C	-4.013883	3.299126	-1.957552
O	-5.057148	3.598645	-1.456557
C	-0.919798	1.451530	-1.769090
C	-0.880850	1.165935	-0.258437
O	0.116772	1.387983	-2.434212
N	-0.016999	0.012942	-0.019572
H	-1.866780	0.872868	0.096893
C	-0.452172	2.414744	0.528104
H	-0.462691	-0.886296	-0.086283
H	-0.304305	2.127298	1.568957
H	0.490777	2.803036	0.161101
O	-3.276595	4.123031	-2.726678
H	-3.757934	4.959380	-2.792840
H	-3.443047	1.663527	-0.770762
S	-1.705849	3.716132	0.535498
H	-1.380964	4.266835	-0.639646
C	1.334196	0.015958	-0.026523
O	2.021617	1.029085	-0.017669
C	1.995010	-1.355469	-0.079506
H	2.244971	-1.645863	0.943579
H	1.308947	-2.111566	-0.468219
C	3.285775	-1.304053	-0.898099
H	3.773091	-2.278726	-0.868191
H	3.972424	-0.584757	-0.449811
C	3.108788	-0.949131	-2.383137
H	4.075769	-1.046286	-2.876933
N	2.631530	0.455319	-2.587292
H	1.584398	0.560264	-2.568631
H	2.946388	1.050510	-1.814052
C	2.112130	-1.880186	-3.059366
O	1.010886	-1.542486	-3.397309
O	2.618254	-3.105672	-3.179427
H	1.959760	-3.679037	-3.597110
H	2.949629	0.832120	-3.477046

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	1.448602
N1	C7	1.339208
N1	H2	1.010205
C3	C5	1.520944
C3	H4	1.093187
C3	H18	1.084096
C5	O16	1.346836
C5	O6	1.195454
C7	C8	1.537906
C7	O9	1.233249
C8	C12	1.536859
C8	N10	1.460373
C8	H11	1.088212
N10	C21	1.351216
N10	H13	1.005843
C12	S19	1.807034
C12	H14	1.089892
C12	H15	1.083796
O16	H17	0.967235
S19	H20	1.337829
C21	C23	1.523251
C21	O22	1.224358
C23	C26	1.529318
C23	H24	1.092480
C23	H25	1.092457
C26	C29	1.537086
C26	H28	1.090796
C26	H27	1.090119
C29	C34	1.522326
C29	N31	1.497309
C29	H30	1.090104
N31	H32	1.052543
N31	H33	1.025323
N31	H38	1.017265
C34	O36	1.331312
C34	O35	1.200410
O36	H37	0.967895

Total SCF energy

	Value	Units
Total Energy	-1406.24429435	Eh
Nuclear Repulsion	1872.77190597	Eh
Electronic Energy	-3279.01620031	Eh
One Electron Energy	-5629.67457735	Eh
Two Electron Energy	2350.65837704	Eh
Potential Energy	-2807.74035125	Eh
Kinetic Energy	1401.49605690	Eh
Virial Ratio	2.00338798
Dispersion correction	-0.081948683	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	10.53387	-7.70624	2.82763
y	-7.34869	4.88807	-2.46062
z	1.43547	-2.87476	-1.43929
μ [Debye]			10.20579

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24429435	Eh
Final Single Point Energy	-1406.32625961
Nuclear Repulsion	1872.77190597	Eh
Zero point vibrational energy	0.31081911	Eh
Dispersion correction	-0.081948683	Eh


Total enthalpy	-1405.99303017	Eh
Final Gibbs free energy	-1406.06340201	Eh

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