/GSH GSH-H_ct_238_OptFreq

Title:	/GSH GSH-H_ct_238_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302901
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_238_OptFreq
N	-0.633566	-3.475435	0.597903
H	-1.063020	-3.742161	-0.274561
C	-0.412274	-4.478283	1.603488
H	-0.861267	-4.180639	2.553097
C	1.055030	-4.761220	1.874600
O	2.002301	-4.318036	1.269219
C	-0.545139	-2.164927	0.935760
C	-0.888364	-1.126533	-0.156316
O	-0.201416	-1.807146	2.044493
N	0.013640	0.009035	-0.085653
H	-1.871252	-0.746389	0.137709
C	-0.995424	-1.640795	-1.602156
H	-0.392414	0.930621	-0.072503
H	-1.057687	-0.770766	-2.252352
H	-0.112302	-2.216494	-1.880820
O	1.172100	-5.610645	2.898735
H	2.108971	-5.787839	3.049731
H	-0.877732	-5.416401	1.297589
S	-2.494132	-2.647955	-1.825808
H	-2.278955	-2.958349	-3.108434
C	1.374224	0.005061	-0.071918
O	2.020530	1.035567	-0.111788
C	2.057473	-1.343024	0.046132
H	1.973769	-1.646600	1.090747
H	1.557924	-2.111106	-0.537656
C	3.522533	-1.251000	-0.349520
H	3.990109	-0.458186	0.240802
H	3.626426	-0.978408	-1.402835
C	4.209448	-2.577553	-0.080058
H	3.929829	-2.982095	0.895354
N	5.714940	-2.385876	-0.042334
H	6.038848	-1.903034	-0.882566
H	5.977301	-1.815109	0.761730
C	3.899933	-3.668519	-1.105300
O	2.980692	-3.653781	-1.861634
O	4.821587	-4.651805	-1.026412
H	4.590723	-5.351430	-1.653838
H	6.190555	-3.289685	0.010232

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	1.437315
N1	C7	1.356244
N1	H2	1.008349
C3	C5	1.518728
C3	H4	1.091762
C3	H18	1.091004
C5	O16	1.335695
C5	O6	1.208396
C7	C8	1.545541
C7	O9	1.214678
C8	C12	1.538304
C8	N10	1.451936
C8	H11	1.094088
N10	C21	1.360659
N10	H13	1.007161
C12	S19	1.819483
C12	H15	1.090407
C12	H14	1.087926
O16	H17	0.965363
S19	H20	1.337077
C21	C23	1.515948
C21	O22	1.217064
C23	C26	1.520332
C23	H24	1.091048
C23	H25	1.086420
C26	C29	1.517961
C26	H27	1.093463
C26	H28	1.092965
C29	C34	1.528767
C29	N31	1.518114
C29	H30	1.092369
N31	H38	1.022665
N31	H32	1.021784
N31	H33	1.020356
C34	O36	1.350008
C34	O35	1.190488
O36	H37	0.967697

Total SCF energy

	Value	Units
Total Energy	-1406.21353728	Eh
Nuclear Repulsion	1881.94857787	Eh
Electronic Energy	-3288.16211515	Eh
One Electron Energy	-5649.62044127	Eh
Two Electron Energy	2361.45832612	Eh
Potential Energy	-2806.84633282	Eh
Kinetic Energy	1400.63279554	Eh
Virial Ratio	2.00398444
Dispersion correction	-0.080423393	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	8.50434	-3.18566	5.31868
y	0.77987	-2.69143	-1.91156
z	-2.38059	1.53063	-0.84996
μ [Debye]			14.52719

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.21353728	Eh
Final Single Point Energy	-1406.29944857
Nuclear Repulsion	1881.94857787	Eh
Zero point vibrational energy	0.3100842	Eh
Dispersion correction	-0.080423393	Eh


Total enthalpy	-1405.96384419	Eh
Final Gibbs free energy	-1406.03059516	Eh

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