/GSH GSH-H_tt_004_OptFreq

Title:	/GSH GSH-H_tt_004_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302474
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_tt_004_OptFreq
N	-3.192955	1.465697	-0.069612
H	-2.971455	2.435711	-0.211671
C	-4.571999	1.059142	-0.186733
H	-4.738776	0.149630	0.389656
C	-4.958482	0.789188	-1.632761
O	-4.231754	0.944323	-2.578224
C	-2.209972	0.548200	-0.203987
C	-0.788929	1.107044	-0.344399
O	-2.412486	-0.652359	-0.213912
N	0.083942	-0.046413	-0.243067
H	-0.580962	1.792990	0.481546
C	-0.601294	1.859056	-1.673693
H	-0.401317	-0.929743	-0.349875
H	-1.306926	2.686880	-1.739184
H	0.399956	2.286525	-1.690129
O	-6.222094	0.365619	-1.716053
H	-6.429006	0.209163	-2.647377
H	-5.225236	1.833376	0.216028
S	-0.732557	0.816895	-3.139377
H	-2.062971	0.659490	-3.105767
C	1.399227	0.015904	-0.168798
O	2.012463	1.102019	-0.079640
C	2.166553	-1.292729	-0.219950
H	1.495181	-2.125260	-0.427674
H	2.830587	-1.215129	-1.085487
C	2.975450	-1.631098	1.047481
H	3.668640	-2.438020	0.797245
H	2.315613	-2.022031	1.821700
C	3.751615	-0.466771	1.677067
H	3.068325	0.173303	2.238459
N	4.365351	0.409855	0.641483
H	4.932270	-0.124033	-0.014500
H	3.509398	0.868358	0.158728
C	4.857803	-0.926931	2.614397
O	5.997784	-0.568237	2.492832
O	4.393089	-1.743590	3.553573
H	5.122067	-2.002052	4.136289
H	4.985603	1.093067	1.074589

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	1.442486
N1	C7	1.351337
N1	H2	1.005072
C3	C5	1.520934
C3	H18	1.090125
C3	H4	1.089610
C5	O16	1.335314
C5	O6	1.202539
C7	C8	1.533423
C7	O9	1.217560
C8	C12	1.538750
C8	N10	1.450047
C8	H11	1.093598
N10	C21	1.318853
N10	H13	1.013487
C12	S19	1.803208
C12	H14	1.089724
C12	H15	1.088807
O16	H17	0.966776
S19	H20	1.340115
C21	C23	1.517869
C21	O22	1.250461
C23	C26	1.541165
C23	H25	1.093671
C23	H24	1.089494
C26	C29	1.534428
C26	H27	1.092819
C26	H28	1.089784
C29	C34	1.521179
C29	N31	1.489154
C29	H30	1.091669
N31	H33	1.084404
N31	H38	1.019349
N31	H32	1.018208
C34	O36	1.328511
C34	O35	1.201248
O36	H37	0.968385

Total SCF energy

	Value	Units
Total Energy	-1406.25391608	Eh
Nuclear Repulsion	1762.58142729	Eh
Electronic Energy	-3168.83534337	Eh
One Electron Energy	-5410.41256872	Eh
Two Electron Energy	2241.57722535	Eh
Potential Energy	-2806.91303498	Eh
Kinetic Energy	1400.65911891	Eh
Virial Ratio	2.00399440
Dispersion correction	-0.077913951	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	7.01903	-3.98605	3.03299
y	-0.14585	0.08252	-0.06333
z	3.55158	-1.45449	2.09708
μ [Debye]			9.37395

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25391608	Eh
Final Single Point Energy	-1406.33712919
Nuclear Repulsion	1762.58142729	Eh
Zero point vibrational energy	0.31012769	Eh
Dispersion correction	-0.077913951	Eh


Total enthalpy	-1406.00325398	Eh
Final Gibbs free energy	-1406.06958034	Eh

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