/GSH GSH-H_tc_133_OptFreq

Title:	/GSH GSH-H_tc_133_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302711
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_133_OptFreq
N	-0.066397	3.343221	1.294804
H	0.316640	3.796939	2.109616
C	-0.278733	4.150055	0.101138
H	-1.235693	3.918036	-0.357988
C	0.827847	3.953579	-0.926666
O	0.647138	3.539150	-2.037151
C	-0.162283	2.013367	1.389615
C	-0.751442	1.228352	0.207918
O	0.170455	1.413909	2.418728
N	0.010510	0.000144	0.047144
H	-0.696552	1.808643	-0.711352
C	-2.207458	0.851796	0.505497
H	-0.464566	-0.876989	0.174074
H	-2.592453	0.268758	-0.332753
H	-2.254883	0.231599	1.401355
O	2.027551	4.301148	-0.435156
H	2.684084	4.130189	-1.123817
H	-0.293897	5.195580	0.407849
S	-3.326167	2.257362	0.675702
H	-3.021508	2.554199	1.944282
C	1.352242	0.017431	0.001409
O	1.980346	1.074945	-0.049608
C	2.060839	-1.319460	0.092185
H	1.375808	-2.097783	0.435582
H	2.387759	-1.595734	-0.912865
C	3.286081	-1.249990	1.008726
H	4.046715	-0.598676	0.571647
H	3.720760	-2.246240	1.081090
C	2.980308	-0.771878	2.434716
H	2.074067	-1.250547	2.812420
N	2.785233	0.710958	2.511832
H	3.422797	1.071072	3.231682
H	2.979160	1.137273	1.596929
C	4.112883	-1.090580	3.409622
O	4.684878	-0.236699	4.035364
O	4.356770	-2.391573	3.477450
H	5.069290	-2.547914	4.114260
H	1.795286	0.976117	2.706657

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	1.456333
N1	C7	1.336673
N1	H2	1.008214
C3	C5	1.522992
C3	H18	1.089690
C3	H4	1.086463
C5	O16	1.342265
C5	O6	1.198993
C7	C8	1.536153
C7	O9	1.236583
C8	C12	1.533079
C8	N10	1.454274
C8	H11	1.088489
N10	C21	1.342623
N10	H13	1.005570
C12	S19	1.804465
C12	H14	1.091246
C12	H15	1.090621
O16	H17	0.966704
S19	H20	1.337993
C21	C23	1.515793
C21	O22	1.231037
C23	C26	1.531696
C23	H25	1.092396
C23	H24	1.092234
C26	C29	1.534775
C26	H27	1.092617
C26	H28	1.089356
C29	C34	1.527985
C29	N31	1.497599
C29	H30	1.092272
N31	H38	1.043198
N31	H33	1.027813
N31	H32	1.026817
C34	O36	1.325392
C34	O35	1.203264
O36	H37	0.968325

Total SCF energy

	Value	Units
Total Energy	-1406.24933100	Eh
Nuclear Repulsion	1877.35407609	Eh
Electronic Energy	-3283.60340709	Eh
One Electron Energy	-5638.53259336	Eh
Two Electron Energy	2354.92918627	Eh
Potential Energy	-2806.91255346	Eh
Kinetic Energy	1400.66322247	Eh
Virial Ratio	2.00398819
Dispersion correction	-0.081929631	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.50704	-0.04473	1.46231
y	-6.70929	4.93081	-1.77848
z	0.89567	0.50176	1.39743
μ [Debye]			6.84597

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.249331	Eh
Final Single Point Energy	-1406.33625647
Nuclear Repulsion	1877.35407609	Eh
Zero point vibrational energy	0.31121222	Eh
Dispersion correction	-0.081929631	Eh


Total enthalpy	-1406.00113188	Eh
Final Gibbs free energy	-1406.06666501	Eh

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