/GSH GSH-H_cc_015_OptFreq

Title:	/GSH GSH-H_cc_015_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303490
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_cc_015_OptFreq
N	-0.602483	-1.981829	-2.241931
H	-0.572214	-2.831708	-2.786116
C	-1.121815	-0.818222	-2.914840
H	-0.892073	0.087801	-2.356458
C	-2.624846	-0.884977	-3.142554
O	-3.353412	-1.722025	-2.687422
C	-0.602158	-2.249904	-0.904712
C	-0.760000	-1.111360	0.118768
O	-0.406999	-3.375797	-0.490794
N	0.092736	0.041995	-0.136918
H	-0.483673	-1.588869	1.063122
C	-2.217486	-0.670810	0.245795
H	-0.316569	0.950841	0.034675
H	-2.540061	-0.119319	-0.634074
H	-2.843123	-1.555266	0.348772
O	-3.031598	0.136510	-3.911870
H	-3.987532	0.057802	-4.032515
H	-0.633586	-0.710109	-3.884787
S	-2.361257	0.396939	1.708463
H	-3.600136	0.833787	1.461226
C	1.453663	0.040281	-0.099877
O	2.103457	1.068778	-0.079060
C	2.141597	-1.319023	-0.129899
H	1.675574	-2.009686	0.576153
H	2.001488	-1.757022	-1.119762
C	3.620973	-1.138814	0.184900
H	3.721508	-0.775612	1.212700
H	4.046001	-0.366721	-0.460988
C	4.409706	-2.441760	0.044179
H	3.914898	-3.268679	0.555848
N	5.758404	-2.257855	0.710311
H	6.269552	-1.496090	0.259049
H	5.636239	-2.024334	1.696565
C	4.615911	-2.830881	-1.416228
O	3.732311	-3.197807	-2.123789
O	5.903023	-2.675532	-1.788752
H	5.988283	-2.901751	-2.726749
H	6.340274	-3.093551	0.636056

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	1.441004
N1	C7	1.363825
N1	H2	1.009628
C3	C5	1.521648
C3	H18	1.091262
C3	H4	1.088784
C5	O16	1.341913
C5	O6	1.199418
C7	C8	1.539061
C7	O9	1.215340
C8	C12	1.527902
C8	N10	1.456970
C8	H11	1.093698
N10	C21	1.361432
N10	H13	1.011423
C12	S19	1.816633
C12	H15	1.088250
C12	H14	1.087367
O16	H17	0.966726
S19	H20	1.336706
C21	C23	1.523766
C21	O22	1.216746
C23	C26	1.523196
C23	H24	1.092109
C23	H25	1.091468
C26	C29	1.529565
C26	H27	1.094713
C26	H28	1.092679
C29	C34	1.525360
C29	N31	1.515434
C29	H30	1.091071
N31	H32	1.022348
N31	H38	1.021016
N31	H33	1.020859
C34	O36	1.348912
C34	O35	1.189969
O36	H37	0.968650

Total SCF energy

	Value	Units
Total Energy	-1406.20019906	Eh
Nuclear Repulsion	1798.33090113	Eh
Electronic Energy	-3204.53110019	Eh
One Electron Energy	-5482.47746916	Eh
Two Electron Energy	2277.94636897	Eh
Potential Energy	-2806.80624103	Eh
Kinetic Energy	1400.60604197	Eh
Virial Ratio	2.00399410
Dispersion correction	-0.078135242	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	10.98714	-4.02212	6.96502
y	-0.09804	-0.98893	-1.08696
z	4.13423	-3.18781	0.94642
μ [Debye]			18.07873

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.20019906	Eh
Nuclear Repulsion	1798.33090113	Eh
Zero point vibrational energy	0.30963716	Eh
Dispersion correction	-0.078135242	Eh

Report data

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