/GSH GSH-H_ct_077_OptFreq

Title:	/GSH GSH-H_ct_077_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303056
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_077_OptFreq
N	-1.544581	-3.080476	1.334096
H	-2.102640	-3.317066	0.531927
C	-1.178456	-4.163153	2.215316
H	-0.971752	-3.782896	3.215188
C	0.064987	-4.879745	1.706061
O	0.654488	-4.594806	0.694372
C	-0.701378	-2.017587	1.239943
C	-0.867951	-1.161355	-0.030644
O	0.135487	-1.763773	2.078895
N	0.029906	-0.028582	0.003868
H	-1.870101	-0.729872	-0.005544
C	-0.776818	-2.056868	-1.303403
H	-0.382140	0.889397	0.061254
H	-0.181648	-2.948768	-1.104298
H	-1.777739	-2.404148	-1.558960
O	0.417933	-5.872079	2.524833
H	1.201579	-6.305610	2.161141
H	-1.997593	-4.877644	2.294175
S	-0.026300	-1.311674	-2.760708
H	-0.907431	-0.319429	-2.934865
C	1.362303	-0.012474	-0.011367
O	1.938461	1.096254	-0.004291
C	2.156698	-1.296068	-0.005284
H	2.427472	-1.473659	1.039008
H	1.537588	-2.142990	-0.280708
C	3.402013	-1.284614	-0.900866
H	3.164728	-0.876412	-1.887831
H	3.711406	-2.318567	-1.053176
C	4.621702	-0.562867	-0.316291
H	4.744858	-0.853632	0.728593
N	4.431948	0.916423	-0.346377
H	4.656497	1.284695	-1.268778
H	3.352424	1.099136	-0.136662
C	5.891812	-0.996101	-1.042773
O	6.258953	-2.131168	-1.076333
O	6.522736	0.035394	-1.634009
H	7.310374	-0.304609	-2.082174
H	5.033302	1.392971	0.320404

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	1.443186
N1	C7	1.359996
N1	H2	1.005425
C3	C5	1.522825
C3	H18	1.089817
C3	H4	1.089526
C5	O16	1.334048
C5	O6	1.205079
C7	C8	1.541191
C7	O9	1.211860
C8	C12	1.558898
C8	N10	1.445861
C8	H11	1.091381
N10	C21	1.332581
N10	H13	1.007849
C12	S19	1.800647
C12	H14	1.090576
C12	H15	1.089842
O16	H17	0.966603
S19	H20	1.338384
C21	C23	1.509541
C21	O22	1.249514
C23	C26	1.533952
C23	H24	1.093345
C23	H25	1.084635
C26	C29	1.533065
C26	H27	1.094090
C26	H28	1.089945
C29	C34	1.525991
C29	N31	1.491714
C29	H30	1.091556
N31	H33	1.114781
N31	H32	1.018268
N31	H38	1.016524
C34	O36	1.345960
C34	O35	1.193439
O36	H37	0.967899

Total SCF energy

	Value	Units
Total Energy	-1406.24266026	Eh
Nuclear Repulsion	1838.91427768	Eh
Electronic Energy	-3245.15693794	Eh
One Electron Energy	-5562.85866110	Eh
Two Electron Energy	2317.70172316	Eh
Potential Energy	-2806.89597356	Eh
Kinetic Energy	1400.65331330	Eh
Virial Ratio	2.00399053
Dispersion correction	-0.080520249	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.41590	2.31474	0.89883
y	2.95194	-1.21836	1.73358
z	-0.80109	0.32821	-0.47288
μ [Debye]			5.10693

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24266026	Eh
Final Single Point Energy	-1406.32770067
Nuclear Repulsion	1838.91427768	Eh
Zero point vibrational energy	0.30945927	Eh
Dispersion correction	-0.080520249	Eh


Total enthalpy	-1405.99516199	Eh
Final Gibbs free energy	-1406.06118241	Eh

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