/GSH GSH-H_ct_193_OptFreq

Title:	/GSH GSH-H_ct_193_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302943
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_193_OptFreq
N	-1.778884	-2.232404	2.289964
H	-2.634698	-2.326262	1.771853
C	-1.612583	-3.000431	3.503510
H	-1.023088	-2.435142	4.223519
C	-0.923122	-4.344825	3.324189
O	-0.551665	-5.015208	4.242692
C	-0.712737	-1.639778	1.712195
C	-0.957711	-1.072317	0.303412
O	0.384086	-1.580250	2.233512
N	-0.004465	-0.010587	0.018214
H	-1.931485	-0.582108	0.270535
C	-0.994499	-2.231956	-0.709317
H	-0.367468	0.928928	0.083278
H	-0.264899	-3.000762	-0.460443
H	-1.978458	-2.695248	-0.654489
O	-0.801365	-4.717840	2.031100
H	-0.386895	-5.591167	2.038932
H	-2.589363	-3.189979	3.948952
S	-0.715308	-1.584772	-2.378360
H	-1.146223	-2.676804	-3.020091
C	1.332409	-0.034126	-0.002395
O	1.948304	1.050376	0.016401
C	2.126784	-1.315016	-0.097256
H	2.744950	-1.339576	0.803298
H	1.496443	-2.192782	-0.034269
C	2.984128	-1.430838	-1.373210
H	2.337480	-1.635006	-2.226732
H	3.636761	-2.296454	-1.246673
C	3.839081	-0.222435	-1.761952
H	4.692204	-0.553212	-2.358927
N	4.362780	0.502280	-0.560659
H	3.450631	0.854167	-0.081990
H	4.898490	-0.108489	0.050470
C	3.080975	0.785271	-2.632296
O	2.141851	0.507853	-3.312715
O	3.664427	1.995031	-2.573892
H	3.182164	2.601655	-3.152664
H	4.935338	1.299042	-0.832549

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	1.445758
N1	C7	1.349701
N1	H2	1.004821
C3	C5	1.521482
C3	H18	1.090159
C3	H4	1.088792
C5	O16	1.351312
C5	O6	1.196261
C7	C8	1.538406
C7	O9	1.215868
C8	C12	1.540044
C8	N10	1.455090
C8	H11	1.090698
N10	C21	1.337240
N10	H13	1.009303
C12	S19	1.811767
C12	H15	1.088954
C12	H14	1.088723
O16	H17	0.966720
S19	H20	1.337924
C21	C23	1.510202
C21	O22	1.247327
C23	C26	1.541594
C23	H24	1.092579
C23	H25	1.082483
C26	C29	1.530458
C26	H28	1.091436
C26	H27	1.090109
C29	C34	1.532219
C29	N31	1.497524
C29	H30	1.092525
N31	H32	1.088561
N31	H38	1.018124
N31	H33	1.016613
C34	O36	1.344376
C34	O35	1.192428
O36	H37	0.967237

Total SCF energy

	Value	Units
Total Energy	-1406.23172638	Eh
Nuclear Repulsion	1848.96074868	Eh
Electronic Energy	-3255.19247506	Eh
One Electron Energy	-5582.80597295	Eh
Two Electron Energy	2327.61349789	Eh
Potential Energy	-2806.87200007	Eh
Kinetic Energy	1400.64027369	Eh
Virial Ratio	2.00399207
Dispersion correction	-0.081394091	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.85971	-2.71966	2.14005
y	-1.53936	2.66421	1.12485
z	-1.62837	0.23733	-1.39103
μ [Debye]			7.08978

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23172638	Eh
Final Single Point Energy	-1406.31759584
Nuclear Repulsion	1848.96074868	Eh
Zero point vibrational energy	0.3101668	Eh
Dispersion correction	-0.081394091	Eh


Total enthalpy	-1405.98397427	Eh
Final Gibbs free energy	-1406.05014661	Eh

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