/GSH GSH-H_tc_323_OptFreq

Title:	/GSH GSH-H_tc_323_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302530
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_323_OptFreq
N	-0.555036	2.057698	-2.211875
H	-0.546755	2.939283	-2.706869
C	0.248185	1.033058	-2.862416
H	0.286713	1.276421	-3.926644
C	-0.317302	-0.374233	-2.765806
O	0.385551	-1.348608	-2.788478
C	-0.580779	2.336264	-0.844019
C	-0.805934	1.197729	0.170372
O	-0.616969	3.482831	-0.472893
N	0.026668	0.011080	-0.027828
H	-1.831657	0.864010	-0.005566
C	-0.720144	1.719229	1.609136
H	-0.441791	-0.878728	-0.077039
H	-0.618783	0.861501	2.275548
H	0.152979	2.355482	1.733937
O	-1.645368	-0.461499	-2.646056
H	-2.022145	0.430715	-2.648945
H	1.277025	1.004995	-2.504325
S	-2.210985	2.571375	2.161687
H	-2.009205	3.695392	1.468147
C	1.357618	0.018070	-0.046052
O	1.988759	1.089804	-0.023317
C	2.046188	-1.329700	-0.104647
H	2.300418	-1.609146	0.923504
H	1.341462	-2.074029	-0.473255
C	3.290685	-1.366214	-1.000908
H	3.092339	-0.850639	-1.944029
H	3.485045	-2.407288	-1.259394
C	4.582046	-0.831150	-0.369615
H	4.758750	-1.313402	0.592442
N	4.530052	0.647273	-0.163103
H	4.972162	1.086497	-0.978484
H	3.498612	0.953578	-0.068397
C	5.769184	-1.089230	-1.294592
O	6.306175	-0.203370	-1.906073
O	6.086588	-2.374287	-1.344101
H	6.821659	-2.499891	-1.962267
H	5.061063	0.936664	0.654932

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	1.455423
N1	C7	1.396170
N1	H2	1.011079
C3	C5	1.519729
C3	H4	1.092379
C3	H18	1.089738
C5	O16	1.336306
C5	O6	1.201633
C7	C8	1.541410
C7	O9	1.205678
C8	C12	1.532764
C8	N10	1.463094
C8	H11	1.092900
N10	C21	1.331093
N10	H13	1.006794
C12	S19	1.803905
C12	H14	1.090906
C12	H15	1.087537
O16	H17	0.968512
S19	H20	1.336086
C21	C23	1.514611
C21	O22	1.243973
C23	C26	1.534076
C23	H24	1.095362
C23	H25	1.089282
C26	C29	1.533766
C26	H27	1.092994
C26	H28	1.090149
C29	C34	1.526920
C29	N31	1.493682
C29	H30	1.090571
N31	H33	1.080121
N31	H32	1.026268
N31	H38	1.017301
C34	O36	1.324601
C34	O35	1.202920
O36	H37	0.968625

Total SCF energy

	Value	Units
Total Energy	-1406.23381922	Eh
Nuclear Repulsion	1860.31911634	Eh
Electronic Energy	-3266.55293556	Eh
One Electron Energy	-5603.72031342	Eh
Two Electron Energy	2337.16737787	Eh
Potential Energy	-2807.71633838	Eh
Kinetic Energy	1401.48251916	Eh
Virial Ratio	2.00339020
Dispersion correction	-0.081622989	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.36287	-2.83893	3.52394
y	-3.50447	2.20308	-1.30139
z	1.24265	-1.24867	-0.00603
μ [Debye]			9.54844

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23381922	Eh
Final Single Point Energy	-1406.31544162
Nuclear Repulsion	1860.31911634	Eh
Zero point vibrational energy	0.31061305	Eh
Dispersion correction	-0.081622989	Eh


Total enthalpy	-1405.9828818	Eh
Final Gibbs free energy	-1406.05265298	Eh

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