/GSH GSH-H_cc_271_OptFreq

Title:	/GSH GSH-H_cc_271_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303236
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_271_OptFreq
N	-1.453586	-1.482806	-2.046167
H	-1.776217	-2.223675	-2.651313
C	-1.281690	-0.200235	-2.675169
H	-2.243435	0.264325	-2.916129
C	-0.468463	-0.337809	-3.956766
O	0.113111	-1.347696	-4.285187
C	-1.379052	-1.896802	-0.749777
C	-0.966395	-0.982669	0.416762
O	-1.654318	-3.055795	-0.480690
N	0.002125	0.053375	0.138893
H	-0.558788	-1.690268	1.140648
C	-2.223727	-0.396551	1.072683
H	-0.314167	1.010732	0.183697
H	-2.934725	-1.205337	1.234971
H	-1.965704	0.016463	2.046090
O	-0.406710	0.735778	-4.730456
H	-0.924130	1.471379	-4.381813
H	-0.755394	0.486178	-2.014751
S	-3.068514	0.877824	0.095281
H	-2.576851	1.948500	0.727603
C	1.355194	-0.074586	-0.046820
O	2.054248	0.901036	-0.221516
C	1.923647	-1.481213	-0.159264
H	2.901089	-1.486765	0.320496
H	1.300551	-2.226399	0.328593
C	2.042057	-1.750480	-1.664201
H	2.859409	-1.149121	-2.069303
H	1.126112	-1.410515	-2.143551
C	2.229230	-3.210416	-2.096086
H	3.220670	-3.593794	-1.857969
N	2.055551	-3.235802	-3.596213
H	1.205073	-2.699013	-3.859786
H	2.848310	-2.790577	-4.057958
C	1.195458	-4.116264	-1.439069
O	1.327657	-4.525052	-0.326301
O	0.137633	-4.322120	-2.235324
H	-0.598209	-4.647985	-1.689129
H	1.961897	-4.185384	-3.955205

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	1.438812
N1	C7	1.362929
N1	H2	1.009544
C3	C5	1.524059
C3	H4	1.094911
C3	H18	1.088257
C5	O16	1.324764
C5	O6	1.210769
C7	C8	1.538421
C7	O9	1.221247
C8	C12	1.534487
C8	N10	1.445209
C8	H11	1.091261
N10	C21	1.371736
N10	H13	1.009247
C12	S19	1.814666
C12	H14	1.089032
C12	H15	1.088429
O16	H17	0.964564
S19	H20	1.337128
C21	C23	1.521309
C21	O22	1.212862
C23	C26	1.533415
C23	H24	1.088850
C23	H25	1.086994
C26	C29	1.533940
C26	H27	1.092614
C26	H28	1.088259
C29	C34	1.523455
C29	N31	1.510361
C29	H30	1.089326
N31	H32	1.039676
N31	H33	1.019755
N31	H38	1.019486
C34	O36	1.339923
C34	O35	1.192827
O36	H37	0.972615

Total SCF energy

	Value	Units
Total Energy	-1406.20650350	Eh
Nuclear Repulsion	1955.56729752	Eh
Electronic Energy	-3361.77380102	Eh
One Electron Energy	-5793.71850088	Eh
Two Electron Energy	2431.94469986	Eh
Potential Energy	-2806.83807163	Eh
Kinetic Energy	1400.63156813	Eh
Virial Ratio	2.00398030
Dispersion correction	-0.085047646	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.52559	-3.44684	1.07875
y	0.31009	-1.00238	-0.69229
z	-0.47787	-2.01435	-2.49222
μ [Debye]			7.12345

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.2065035	Eh
Final Single Point Energy	-1406.29823591
Nuclear Repulsion	1955.56729752	Eh
Zero point vibrational energy	0.31061386	Eh
Dispersion correction	-0.085047646	Eh


Total enthalpy	-1405.96204223	Eh
Final Gibbs free energy	-1406.02746316	Eh

Report data

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