/GSH GSH-H_cc_292_OptFreq

Title:	/GSH GSH-H_cc_292_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303216
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_cc_292_OptFreq
N	-2.076147	-3.132632	0.562982
H	-1.905086	-4.023571	1.004980
C	-3.360768	-2.961691	-0.058672
H	-4.140637	-3.352444	0.596534
C	-3.460058	-3.672725	-1.403352
O	-2.522537	-4.122291	-2.008476
C	-0.934553	-2.401693	0.439019
C	-1.027096	-1.047471	-0.276085
O	0.104792	-2.805204	0.917632
N	-0.004713	-0.091134	0.125077
H	-1.957558	-0.587509	0.068881
C	-1.180625	-1.150083	-1.805417
H	-0.359338	0.854517	0.148521
H	-2.146612	-1.567856	-2.075617
H	-1.142274	-0.140603	-2.215996
O	-4.723984	-3.711717	-1.830460
H	-4.748224	-4.164116	-2.685022
H	-3.601469	-1.908211	-0.210177
S	0.061191	-2.081979	-2.727201
H	-0.238777	-3.300312	-2.257944
C	1.364497	-0.024218	0.003742
O	1.879579	1.079097	-0.089094
C	2.246036	-1.255689	0.099973
H	2.209970	-1.589037	1.136914
H	1.829762	-2.089297	-0.459925
C	3.690998	-0.939773	-0.278313
H	4.312933	-1.826334	-0.116469
H	4.079440	-0.146199	0.357078
C	3.845611	-0.463227	-1.717215
H	3.262813	0.447847	-1.862196
N	3.319415	-1.496182	-2.672617
H	3.764219	-2.397057	-2.492426
H	2.293042	-1.613942	-2.586051
C	5.283477	-0.211902	-2.141960
O	5.769157	-0.747210	-3.105950
O	5.893586	0.648678	-1.342535
H	6.797002	0.790509	-1.660889
H	3.567851	-1.245155	-3.631086

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	1.437333
N1	C7	1.361204
N1	H2	1.009156
C3	C5	1.524333
C3	H18	1.091197
C3	H4	1.090953
C5	O16	1.334710
C5	O6	1.203009
C7	C8	1.534228
C7	O9	1.213313
C8	C12	1.540440
C8	N10	1.456289
C8	H11	1.093767
N10	C21	1.376203
N10	H13	1.010230
C12	S19	1.805609
C12	H15	1.090457
C12	H14	1.086588
O16	H17	0.967227
S19	H20	1.339596
C21	C23	1.517528
C21	O22	1.221160
C23	C26	1.526702
C23	H24	1.089802
C23	H25	1.087047
C26	C29	1.523627
C26	H27	1.094983
C26	H28	1.088287
C29	C34	1.520208
C29	N31	1.502222
C29	H30	1.091205
N31	H33	1.036727
N31	H38	1.021468
N31	H32	1.020733
C34	O36	1.323598
C34	O35	1.204872
O36	H37	0.968311

Total SCF energy

	Value	Units
Total Energy	-1406.21958932	Eh
Nuclear Repulsion	1835.04176206	Eh
Electronic Energy	-3241.26135138	Eh
One Electron Energy	-5554.40764682	Eh
Two Electron Energy	2313.14629544	Eh
Potential Energy	-2806.86426662	Eh
Kinetic Energy	1400.64467731	Eh
Virial Ratio	2.00398025
Dispersion correction	-0.081471354	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.38638	0.63783	0.25144
y	0.44771	-0.69323	-0.24552
z	0.86056	-2.12031	-1.25974
μ [Debye]			3.32428

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.21958932	Eh
Final Single Point Energy	-1406.30624064
Nuclear Repulsion	1835.04176206	Eh
Zero point vibrational energy	0.31079197	Eh
Dispersion correction	-0.081471354	Eh


Total enthalpy	-1405.97068092	Eh
Final Gibbs free energy	-1406.03692829	Eh

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