/GSH GSH-H_ct_178_OptFreq

Title:	/GSH GSH-H_ct_178_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302957
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_178_OptFreq
N	-1.758359	-1.173922	-2.472545
H	-2.411468	-0.464551	-2.174032
C	-1.856218	-1.667487	-3.822775
H	-1.196740	-2.532802	-3.920185
C	-1.427700	-0.646501	-4.860658
O	-0.669730	0.279642	-4.674352
C	-0.901226	-1.705426	-1.570264
C	-0.916567	-1.116902	-0.141312
O	-0.115983	-2.598797	-1.827654
N	-0.003231	0.014520	-0.035828
H	-0.543148	-1.931570	0.478324
C	-2.286750	-0.736771	0.425579
H	-0.410408	0.941250	-0.048864
H	-2.986336	-1.547023	0.224474
H	-2.191152	-0.614351	1.503491
O	-1.981916	-0.899296	-6.040400
H	-1.651236	-0.256218	-6.683570
H	-2.870991	-1.994286	-4.053016
S	-2.916537	0.820956	-0.281305
H	-4.042753	0.872382	0.435900
C	1.336024	0.012988	-0.022319
O	1.943608	1.095252	-0.013862
C	2.131609	-1.271670	0.018523
H	2.793525	-1.156985	0.880453
H	1.507322	-2.143474	0.194625
C	2.960706	-1.553261	-1.254103
H	2.345750	-2.123357	-1.948567
H	3.796784	-2.196670	-0.971912
C	3.502816	-0.366004	-2.047349
H	4.225893	-0.738116	-2.777194
N	4.197593	0.655686	-1.201815
H	3.462676	0.964132	-0.492262
H	5.041233	0.302318	-0.759774
C	2.476381	0.444392	-2.853879
O	2.707837	1.581053	-3.175261
O	1.410037	-0.266813	-3.137384
H	0.738070	0.204547	-3.685304
H	4.410129	1.465391	-1.790573

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	1.440939
N1	C7	1.353250
N1	H2	1.009390
C3	C5	1.517643
C3	H4	1.092323
C3	H18	1.090675
C5	O16	1.327724
C5	O6	1.211185
C7	C8	1.545477
C7	O9	1.216950
C8	C12	1.530773
C8	N10	1.457884
C8	H11	1.089529
N10	C21	1.339324
N10	H13	1.012320
C12	S19	1.822863
C12	H14	1.089207
C12	H15	1.089045
O16	H17	0.967764
S19	H20	1.336185
C21	C23	1.511612
C21	O22	1.241179
C23	C26	1.544756
C23	H24	1.092799
C23	H25	1.086641
C26	C29	1.527318
C26	H28	1.092078
C26	H27	1.088789
C29	C34	1.536490
C29	N31	1.497162
C29	H30	1.092695
N31	H32	1.067102
N31	H38	1.023440
N31	H33	1.015873
C34	O36	1.312737
C34	O35	1.203685
O36	H37	0.986882

Total SCF energy

	Value	Units
Total Energy	-1406.24676186	Eh
Nuclear Repulsion	1929.13034096	Eh
Electronic Energy	-3335.37710282	Eh
One Electron Energy	-5742.73162924	Eh
Two Electron Energy	2407.35452643	Eh
Potential Energy	-2806.90518162	Eh
Kinetic Energy	1400.65841976	Eh
Virial Ratio	2.00398980
Dispersion correction	-0.082777462	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.03998	-4.40349	1.63649
y	-6.12958	5.49113	-0.63845
z	7.74389	-6.69709	1.04680
μ [Debye]			5.19766

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24676186	Eh
Final Single Point Energy	-1406.33488866
Nuclear Repulsion	1929.13034096	Eh
Zero point vibrational energy	0.31101084	Eh
Dispersion correction	-0.082777462	Eh


Total enthalpy	-1406.00069399	Eh
Final Gibbs free energy	-1406.06546777	Eh

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