/GSH GSH-H_cc_096_OptFreq

Title:	/GSH GSH-H_cc_096_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303409
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_096_OptFreq
N	-2.952311	0.067538	-0.525776
H	-3.858467	0.478092	-0.359659
C	-2.766264	-0.695035	-1.749572
H	-2.101340	-1.541494	-1.586517
C	-2.170845	0.172439	-2.853581
O	-0.987794	0.289632	-3.048345
C	-1.989124	0.490965	0.328357
C	-0.575999	-0.082708	0.150408
O	-2.223861	1.250519	1.249561
N	0.307548	0.901242	0.742218
H	-0.352135	-0.190456	-0.910385
C	-0.526975	-1.474937	0.826843
H	-0.166823	1.589774	1.318125
H	-1.449742	-2.013655	0.612169
H	0.284528	-2.067950	0.404444
O	-3.113193	0.816897	-3.544538
H	-2.682003	1.381460	-4.201591
H	-3.736671	-1.078140	-2.058823
S	-0.227999	-1.460873	2.607027
H	-1.206342	-0.607586	2.937439
C	1.631666	0.890843	0.806926
O	2.237006	1.756844	1.467573
C	2.437280	-0.159930	0.066032
H	1.843051	-0.678335	-0.684400
H	3.202237	0.396308	-0.480009
C	3.103916	-1.207768	0.984919
H	3.925764	-1.671814	0.433378
H	2.404689	-2.006107	1.227186
C	3.615637	-0.679244	2.327824
H	2.762943	-0.437210	2.967008
N	4.389892	0.582935	2.163881
H	5.149309	0.471918	1.494802
H	3.652235	1.301796	1.827587
C	4.501727	-1.676412	3.057913
O	5.609041	-1.401800	3.434551
O	3.893323	-2.846882	3.220656
H	4.482834	-3.441780	3.706534
H	4.817314	0.856162	3.047945

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	1.453894
N1	C7	1.355198
N1	H2	1.008597
C3	C5	1.525081
C3	H4	1.088671
C3	H18	1.088161
C5	O16	1.334454
C5	O6	1.204690
C7	C8	1.535477
C7	O9	1.216816
C8	C12	1.548635
C8	N10	1.448811
C8	H11	1.089498
N10	C21	1.325739
N10	H13	1.015270
C12	S19	1.805170
C12	H15	1.090240
C12	H14	1.089863
O16	H17	0.967665
S19	H20	1.339562
C21	C23	1.517255
C21	O22	1.246134
C23	C26	1.544902
C23	H25	1.092118
C23	H24	1.088577
C26	C29	1.531205
C26	H27	1.093147
C26	H28	1.088557
C29	C34	1.520700
C29	N31	1.489780
C29	H30	1.092805
N31	H33	1.083509
N31	H38	1.019270
N31	H32	1.018187
C34	O36	1.329150
C34	O35	1.201421
O36	H37	0.968248

Total SCF energy

	Value	Units
Total Energy	-1406.22717590	Eh
Nuclear Repulsion	1862.68073721	Eh
Electronic Energy	-3268.90791311	Eh
One Electron Energy	-5608.74891688	Eh
Two Electron Energy	2339.84100377	Eh
Potential Energy	-2806.86391222	Eh
Kinetic Energy	1400.63673632	Eh
Virial Ratio	2.00399136
Dispersion correction	-0.081465073	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.57037	-2.67362	1.89675
y	-3.70266	2.81039	-0.89227
z	-2.95004	2.43586	-0.51418
μ [Debye]			5.48592

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.2271759	Eh
Final Single Point Energy	-1406.3218005
Nuclear Repulsion	1862.68073721	Eh
Zero point vibrational energy	0.31071723	Eh
Dispersion correction	-0.081465073	Eh


Total enthalpy	-1405.98062158	Eh
Final Gibbs free energy	-1406.04623744	Eh

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