/GSH GSH-H_cc_347_OptFreq

Title:	/GSH GSH-H_cc_347_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303164
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_347_OptFreq
N	-1.152370	-2.896426	0.610412
H	-0.925588	-3.874633	0.717043
C	-1.648222	-2.202979	1.777770
H	-2.170579	-1.288315	1.507436
C	-0.531165	-1.861101	2.753539
O	0.608914	-2.219166	2.635994
C	-0.705148	-2.350398	-0.524668
C	-0.938348	-0.859368	-0.752952
O	-0.149149	-3.047401	-1.383948
N	-0.041782	-0.015659	0.038191
H	-1.945970	-0.635722	-0.396035
C	-0.910696	-0.526164	-2.248538
H	-0.361499	0.946613	-0.007066
H	0.093950	-0.663494	-2.647644
H	-1.569972	-1.190216	-2.805130
O	-1.004514	-1.129801	3.763599
H	-0.283305	-0.952462	4.383014
H	-2.372283	-2.836387	2.292882
S	-1.337606	1.201186	-2.574168
H	-2.665550	1.042907	-2.529327
C	1.348290	-0.003024	-0.080263
O	1.935585	1.049084	-0.195845
C	2.142550	-1.289877	0.096925
H	2.498047	-1.249749	1.128557
H	1.540878	-2.190708	0.046803
C	3.351647	-1.340212	-0.834685
H	4.012996	-2.163408	-0.547148
H	3.918556	-0.415848	-0.735722
C	2.973799	-1.484979	-2.305243
H	2.313406	-0.667282	-2.603384
N	2.245449	-2.768886	-2.561750
H	2.240751	-2.959410	-3.566064
H	2.751823	-3.545120	-2.135425
C	4.165384	-1.484272	-3.257519
O	4.327428	-2.348686	-4.079249
O	4.946833	-0.431979	-3.071976
H	5.672258	-0.458181	-3.712987
H	1.265312	-2.779106	-2.174551

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	1.445497
N1	C7	1.336623
N1	H2	1.009797
C3	C5	1.522111
C3	H18	1.091243
C3	H4	1.087450
C5	O16	1.333822
C5	O6	1.200753
C7	C8	1.526324
C7	O9	1.238269
C8	C12	1.532504
C8	N10	1.463415
C8	H11	1.092112
N10	C21	1.395167
N10	H13	1.015005
C12	S19	1.808874
C12	H14	1.089706
C12	H15	1.088763
O16	H17	0.967092
S19	H20	1.338095
C21	C23	1.522575
C21	O22	1.210457
C23	C26	1.527202
C23	H24	1.091903
C23	H25	1.084444
C26	C29	1.525211
C26	H27	1.094400
C26	H28	1.088866
C29	C34	1.525354
C29	N31	1.498235
C29	H30	1.092536
N31	H38	1.053896
N31	H32	1.022237
N31	H33	1.020150
C34	O36	1.323786
C34	O35	1.203624
O36	H37	0.968413

Total SCF energy

	Value	Units
Total Energy	-1406.22935469	Eh
Nuclear Repulsion	1878.50628742	Eh
Electronic Energy	-3284.73564211	Eh
One Electron Energy	-5640.36054142	Eh
Two Electron Energy	2355.62489931	Eh
Potential Energy	-2806.88495800	Eh
Kinetic Energy	1400.65560331	Eh
Virial Ratio	2.00397939
Dispersion correction	-0.082088103	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.37778	1.25567	-0.12211
y	-4.76138	2.82435	-1.93702
z	-0.51927	0.18593	-0.33335
μ [Debye]			5.00553

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22935469	Eh
Final Single Point Energy	-1406.31575831
Nuclear Repulsion	1878.50628742	Eh
Zero point vibrational energy	0.31071784	Eh
Dispersion correction	-0.082088103	Eh


Total enthalpy	-1405.98117361	Eh
Final Gibbs free energy	-1406.04726662	Eh

Report data

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