/GSH GSH-H_tc_370_OptFreq

Title:	/GSH GSH-H_tc_370_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302486
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_370_OptFreq
N	-0.119599	3.502508	0.641585
H	0.210949	4.086683	1.394727
C	-0.134650	4.060700	-0.700879
H	-1.031437	3.768217	-1.242849
C	1.081510	3.637208	-1.517417
O	1.018530	2.977523	-2.519072
C	-0.269448	2.214146	0.972980
C	-0.729683	1.234961	-0.116416
O	-0.139241	1.851413	2.144756
N	-0.042829	-0.028131	0.042423
H	-0.517150	1.637955	-1.106754
C	-2.241533	1.044670	0.055579
H	-0.592132	-0.864193	-0.081598
H	-2.458422	0.765138	1.087883
H	-2.754220	1.984587	-0.146049
O	2.213730	4.089973	-0.972146
H	2.955640	3.734547	-1.479221
H	-0.137587	5.146190	-0.607139
S	-2.936189	-0.279294	-0.958693
H	-2.627698	0.244376	-2.152184
C	1.306873	-0.065252	0.029061
O	1.982260	0.947554	-0.033534
C	1.954928	-1.441584	0.134091
H	1.261995	-2.156917	0.586946
H	2.130347	-1.792032	-0.886135
C	3.308986	-1.379600	0.849714
H	3.874947	-0.541038	0.441889
H	3.883588	-2.286998	0.641169
C	3.268543	-1.174117	2.366940
H	4.278218	-1.141251	2.771493
N	2.548836	-2.334528	3.028774
H	1.542587	-2.146880	2.948357
H	2.780467	-3.226884	2.593431
C	2.520329	0.106906	2.757874
O	3.074250	1.154605	2.877089
O	1.219077	-0.156903	2.881873
H	0.644919	0.663802	2.705070
H	2.768741	-2.390309	4.023305

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	1.453965
N1	C7	1.338714
N1	H2	1.008834
C3	C5	1.524836
C3	H18	1.089534
C3	H4	1.087890
C5	O16	1.335754
C5	O6	1.201026
C7	C8	1.535384
C7	O9	1.233527
C8	C12	1.533455
C8	N10	1.446513
C8	H11	1.090112
N10	C21	1.350278
N10	H13	1.008025
C12	S19	1.806703
C12	H14	1.091252
C12	H15	1.089470
O16	H17	0.966376
S19	H20	1.339335
C21	C23	1.524892
C21	O22	1.218951
C23	C26	1.532785
C23	H24	1.094045
C23	H25	1.092907
C26	C29	1.531611
C26	H28	1.094088
C26	H27	1.090788
C29	C34	1.534169
C29	N31	1.517418
C29	H30	1.088204
N31	H32	1.026750
N31	H38	1.020079
N31	H33	1.019547
C34	O36	1.333502
C34	O35	1.191098
O36	H37	1.017091

Total SCF energy

	Value	Units
Total Energy	-1406.22338007	Eh
Nuclear Repulsion	1934.00489271	Eh
Electronic Energy	-3340.22827277	Eh
One Electron Energy	-5753.23374343	Eh
Two Electron Energy	2413.00547066	Eh
Potential Energy	-2806.84562447	Eh
Kinetic Energy	1400.62224441	Eh
Virial Ratio	2.00399903
Dispersion correction	-0.082414872	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.99073	-1.47635	1.51438
y	-10.37574	6.37358	-4.00217
z	2.04007	-0.01318	2.02688
μ [Debye]			12.03507

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22338007	Eh
Final Single Point Energy	-1406.31174231
Nuclear Repulsion	1934.00489271	Eh
Zero point vibrational energy	0.31011098	Eh
Dispersion correction	-0.082414872	Eh


Total enthalpy	-1405.97794722	Eh
Final Gibbs free energy	-1406.04315795	Eh

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