/GSH GSH-H_tc_003_OptFreq

Title:	/GSH GSH-H_tc_003_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302838
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C10H18N3O6S
Calculation type:	Geometry optimization Minimum
Method:	( Grid 0.1 )

JOB |

Atomic coordinates [Å]

38
/GSH GSH-H_tc_003_OptFreq
N	-3.355964	1.387086	-0.160516
H	-4.279346	0.972106	-0.129797
C	-3.303832	2.790417	0.176270
H	-2.584542	3.003883	0.970321
C	-4.676314	3.218362	0.664603
O	-5.633149	2.496313	0.703859
C	-2.331576	0.519580	-0.266870
C	-0.903208	1.096848	-0.283566
O	-2.492908	-0.684511	-0.364955
N	-0.043981	-0.063646	-0.129382
H	-0.760481	1.771563	0.563737
C	-0.606063	1.873077	-1.577492
H	-0.559707	-0.937977	-0.183976
H	-1.448467	2.518606	-1.813295
H	0.280502	2.485245	-1.434380
O	-4.671571	4.504269	1.028311
H	-5.563845	4.738840	1.318297
H	-3.053028	3.427156	-0.676927
S	-0.347978	0.706713	-2.946425
H	-0.403933	1.621201	-3.919895
C	1.275041	-0.027836	-0.095056
O	1.899181	1.056200	-0.081573
C	1.994648	-1.360232	-0.057148
H	2.362859	-1.503500	0.963517
H	1.282812	-2.162996	-0.248830
C	3.152147	-1.484936	-1.058864
H	2.835490	-1.152380	-2.052611
H	3.411179	-2.539808	-1.148215
C	4.445832	-0.768702	-0.659516
H	4.664223	-0.972633	0.391041
N	4.307251	0.710779	-0.797147
H	4.366724	0.984547	-1.776347
H	3.302815	0.973589	-0.417646
C	5.627296	-1.309376	-1.462382
O	5.903798	-2.469113	-1.498286
O	6.296849	-0.333487	-2.102314
H	7.033222	-0.734161	-2.586704
H	5.043974	1.208628	-0.303672

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	1.444119
N1	C7	1.346569
N1	H2	1.012811
C3	C5	1.518326
C3	H18	1.093748
C3	H4	1.092457
C5	O16	1.336362
C5	O6	1.199345
C7	C8	1.540699
C7	O9	1.218804
C8	C12	1.537879
C8	N10	1.452167
C8	H11	1.092490
N10	C21	1.319954
N10	H13	1.016567
C12	S19	1.816863
C12	H14	1.087178
C12	H15	1.086843
O16	H17	0.967093
S19	H20	1.336811
C21	C23	1.514777
C21	O22	1.250946
C23	C26	1.535835
C23	H24	1.094469
C23	H25	1.089900
C26	C29	1.531695
C26	H27	1.094714
C26	H28	1.089879
C29	C34	1.527344
C29	N31	1.492317
C29	H30	1.092224
N31	H33	1.105433
N31	H32	1.018488
N31	H38	1.016923
C34	O36	1.345427
C34	O35	1.192783
O36	H37	0.968204

Total SCF energy

	Value	Units
Total Energy	-1406.24378010	Eh
Nuclear Repulsion	1747.10432721	Eh
Electronic Energy	-3153.34810730	Eh
One Electron Energy	-5378.83364684	Eh
Two Electron Energy	2225.48553954	Eh
Potential Energy	-2806.87857020	Eh
Kinetic Energy	1400.63479010	Eh
Virial Ratio	2.00400461
Dispersion correction	-0.077226835	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	9.77617	-5.56259	4.21358
y	2.31189	-0.76350	1.54839
z	0.14944	-0.01245	0.13700
μ [Debye]			11.41563

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.2437801	Eh
Nuclear Repulsion	1747.10432721	Eh
Zero point vibrational energy	0.30888772	Eh
Dispersion correction	-0.077226835	Eh

Report data

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