/GSH GSH-H_ct_251_OptFreq

Title:	/GSH GSH-H_ct_251_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302889
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_ct_251_OptFreq
N	-0.794767	-3.069092	1.772579
H	-1.398766	-3.523472	1.100256
C	-0.782499	-3.577730	3.120856
H	-1.430627	-2.995613	3.779821
C	0.587011	-3.605717	3.765519
O	1.655201	-3.669280	3.187770
C	-0.467147	-1.764014	1.579828
C	-0.855519	-1.118085	0.231767
O	0.087182	-1.118512	2.449938
N	0.037316	-0.024448	-0.090169
H	-1.824730	-0.652192	0.439507
C	-1.061843	-2.067429	-0.962859
H	-0.338980	0.908561	-0.030265
H	-1.076321	-1.456717	-1.862629
H	-0.253594	-2.791999	-1.049156
O	0.471272	-3.615956	5.085830
H	1.341427	-3.700953	5.495324
H	-1.149045	-4.606638	3.118657
S	-2.650878	-2.940100	-0.806975
H	-2.464525	-3.796521	-1.816862
C	1.403742	-0.042528	-0.055900
O	2.054132	0.980374	-0.075009
C	2.111045	-1.389086	-0.028941
H	1.429169	-2.235760	0.031394
H	2.667223	-1.474795	-0.964274
C	3.058203	-1.423490	1.164709
H	2.460804	-1.336397	2.075270
H	3.736910	-0.568690	1.121445
C	3.843826	-2.736259	1.221194
H	3.213880	-3.573471	0.921936
N	4.230513	-3.002175	2.649434
H	4.671632	-2.180352	3.061441
H	3.351662	-3.233634	3.154113
C	5.060534	-2.698836	0.313448
O	4.981195	-2.715920	-0.876435
O	6.207747	-2.614135	1.015653
H	6.947486	-2.551521	0.394006
H	4.889736	-3.775233	2.728775

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	1.441081
N1	C7	1.359307
N1	H2	1.011580
C3	C5	1.513913
C3	H4	1.092321
C3	H18	1.092251
C5	O16	1.325414
C5	O6	1.216086
C7	C8	1.544450
C7	O9	1.216982
C8	C12	1.539791
C8	N10	1.448047
C8	H11	1.095254
N10	C21	1.366975
N10	H13	1.007816
C12	S19	1.819584
C12	H15	1.088906
C12	H14	1.087550
O16	H17	0.965443
S19	H20	1.337182
C21	C23	1.521257
C21	O22	1.212312
C23	C26	1.524169
C23	H25	1.091571
C23	H24	1.088785
C26	C29	1.530933
C26	H27	1.092516
C26	H28	1.092336
C29	C34	1.518480
C29	N31	1.503365
C29	H30	1.089638
N31	H33	1.039545
N31	H32	1.019671
N31	H38	1.019063
C34	O36	1.347725
C34	O35	1.192648
O36	H37	0.968287

Total SCF energy

	Value	Units
Total Energy	-1406.22628352	Eh
Nuclear Repulsion	1870.68556023	Eh
Electronic Energy	-3276.91184375	Eh
One Electron Energy	-5625.70646263	Eh
Two Electron Energy	2348.79461888	Eh
Potential Energy	-2806.87135810	Eh
Kinetic Energy	1400.64507457	Eh
Virial Ratio	2.00398474
Dispersion correction	-0.081005411	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.06353	0.08052	2.14405
y	-3.97013	1.05342	-2.91671
z	1.11098	1.03793	2.14891
μ [Debye]			10.70032

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22628352	Eh
Final Single Point Energy	-1406.31313722
Nuclear Repulsion	1870.68556023	Eh
Zero point vibrational energy	0.31100413	Eh
Dispersion correction	-0.081005411	Eh


Total enthalpy	-1405.97728778	Eh
Final Gibbs free energy	-1406.04326101	Eh

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