/GSH GSH-H_tc_343_OptFreq

Title:	/GSH GSH-H_tc_343_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302510
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_tc_343_OptFreq
N	-1.529477	1.728764	1.942654
H	-2.300608	1.770766	2.591194
C	-0.196005	1.766170	2.475470
H	0.529207	2.073709	1.724288
C	0.298721	0.461129	3.078778
O	1.474222	0.174916	3.199853
C	-1.900316	1.359359	0.677589
C	-0.777875	1.178280	-0.357189
O	-3.061179	1.193998	0.380752
N	0.017155	0.004902	-0.010801
H	-0.100225	2.030691	-0.318774
C	-1.362836	1.057832	-1.762908
H	-0.433555	-0.890044	-0.125601
H	-2.083514	0.240249	-1.798663
H	-1.912322	1.963756	-2.010374
O	-0.677634	-0.327147	3.504844
H	-0.291884	-1.099877	3.940575
H	-0.146143	2.508383	3.277823
S	-0.121002	0.695548	-3.023267
H	0.532429	1.861851	-2.958553
C	1.362397	0.024990	-0.005220
O	2.000661	1.080317	-0.015359
C	2.033356	-1.335236	0.053078
H	1.610296	-1.904574	0.885680
H	1.751208	-1.863214	-0.862013
C	3.558021	-1.292575	0.142230
H	3.960922	-0.635314	-0.632410
H	3.941056	-2.293091	-0.057392
C	4.111813	-0.870662	1.506488
H	3.654265	-1.466591	2.298296
N	3.851536	0.571209	1.802630
H	3.197194	0.666232	2.587654
H	4.751382	1.025664	1.993623
C	5.625637	-1.050707	1.593532
O	6.371943	-0.135379	1.823131
O	5.986972	-2.311210	1.397463
H	6.950302	-2.379255	1.468444
H	3.355474	0.998074	0.988059

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	1.436468
N1	C7	1.369077
N1	H2	1.008470
C3	C5	1.520482
C3	H18	1.094137
C3	H4	1.088479
C5	O16	1.325210
C5	O6	1.215886
C7	C8	1.537345
C7	O9	1.209570
C8	C12	1.527329
C8	N10	1.459066
C8	H11	1.089628
N10	C21	1.345404
N10	H13	1.008587
C12	S19	1.806075
C12	H14	1.090457
C12	H15	1.088059
O16	H17	0.967355
S19	H20	1.338440
C21	C23	1.517827
C21	O22	1.233369
C23	C26	1.527865
C23	H24	1.093779
C23	H25	1.093508
C26	C29	1.531632
C26	H27	1.092881
C26	H28	1.089769
C29	C34	1.526976
C29	N31	1.494803
C29	H30	1.091532
N31	H38	1.044901
N31	H32	1.026380
N31	H33	1.026027
C34	O36	1.325848
C34	O35	1.203127
O36	H37	0.968335

Total SCF energy

	Value	Units
Total Energy	-1406.25322756	Eh
Nuclear Repulsion	1866.01770717	Eh
Electronic Energy	-3272.27093473	Eh
One Electron Energy	-5615.38785113	Eh
Two Electron Energy	2343.11691640	Eh
Potential Energy	-2806.92037062	Eh
Kinetic Energy	1400.66714306	Eh
Virial Ratio	2.00398816
Dispersion correction	-0.081498160	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.33534	-0.93183	2.40352
y	-1.28617	0.15509	-1.13107
z	0.23379	1.70536	1.93915
μ [Debye]			8.35959

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25322756	Eh
Final Single Point Energy	-1406.33960044
Nuclear Repulsion	1866.01770717	Eh
Zero point vibrational energy	0.31092249	Eh
Dispersion correction	-0.081498160	Eh


Total enthalpy	-1406.00478721	Eh
Final Gibbs free energy	-1406.07026982	Eh

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