/GSH GSH-H_cc_214_OptFreq

Title:	/GSH GSH-H_cc_214_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303293
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_214_OptFreq
N	-0.618244	-3.510121	0.680887
H	-0.669138	-4.381642	0.172096
C	-0.877824	-3.576970	2.110958
H	-0.592173	-2.650467	2.596137
C	-0.011694	-4.676845	2.697672
O	1.028151	-4.514963	3.303822
C	-0.688324	-2.422672	-0.152895
C	-0.903066	-1.037141	0.463645
O	-0.590280	-2.558059	-1.352776
N	0.029534	-0.046995	-0.058887
H	-0.829911	-1.070554	1.549483
C	-2.318658	-0.584145	0.085629
H	-0.333563	0.893114	-0.122598
H	-2.513186	0.393921	0.528974
H	-2.394645	-0.493161	-0.996721
O	-0.507662	-5.883076	2.454274
H	0.085065	-6.553127	2.824515
H	-1.927919	-3.787926	2.325142
S	-3.613794	-1.681552	0.705764
H	-3.576662	-2.555852	-0.306510
C	1.386132	-0.065448	-0.045516
O	2.039799	0.964091	-0.107622
C	2.105722	-1.406102	-0.027785
H	1.553223	-2.176303	0.504810
H	2.175982	-1.744055	-1.063709
C	3.504627	-1.255111	0.561440
H	4.082566	-0.552530	-0.041108
H	4.000325	-2.230550	0.553069
C	3.451335	-0.727500	2.000624
H	3.200422	0.330703	2.019356
N	4.813710	-0.906704	2.630590
H	4.963647	-1.903576	2.812496
H	5.545863	-0.566555	2.005277
C	2.426245	-1.524117	2.797414
O	1.296969	-1.147305	2.940294
O	2.923756	-2.691362	3.188420
H	2.183655	-3.317149	3.419981
H	4.893254	-0.409452	3.518529

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	1.454975
N1	C7	1.372097
N1	H2	1.010449
C3	C5	1.517939
C3	H18	1.092281
C3	H4	1.084160
C5	O16	1.326733
C5	O6	1.214455
C7	C8	1.531644
C7	O9	1.211469
C8	C12	1.533624
C8	N10	1.457111
C8	H11	1.088812
N10	C21	1.356789
N10	H13	1.009804
C12	S19	1.807276
C12	H14	1.091334
C12	H15	1.088822
O16	H17	0.968180
S19	H20	1.338087
C21	C23	1.521669
C21	O22	1.221101
C23	C26	1.525424
C23	H25	1.091919
C23	H24	1.087254
C26	C29	1.533774
C26	H28	1.094197
C26	H27	1.091191
C29	C34	1.523247
C29	N31	1.511634
C29	H30	1.087705
N31	H32	1.024366
N31	H33	1.021159
N31	H38	1.020795
C34	O36	1.327729
C34	O35	1.199027
O36	H37	0.996483

Total SCF energy

	Value	Units
Total Energy	-1406.21211353	Eh
Nuclear Repulsion	1909.73521270	Eh
Electronic Energy	-3315.94732623	Eh
One Electron Energy	-5704.05720348	Eh
Two Electron Energy	2388.10987725	Eh
Potential Energy	-2806.83643859	Eh
Kinetic Energy	1400.62432506	Eh
Virial Ratio	2.00398950
Dispersion correction	-0.082855758	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	10.07192	-5.14036	4.93156
y	2.61552	-3.05884	-0.44333
z	-0.02611	2.58195	2.55584
μ [Debye]			14.16335

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.21211353	Eh
Final Single Point Energy	-1406.30015213
Nuclear Repulsion	1909.7352127	Eh
Zero point vibrational energy	0.31125467	Eh
Dispersion correction	-0.082855758	Eh


Total enthalpy	-1405.96500484	Eh
Final Gibbs free energy	-1406.0308268	Eh

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