/GSH GSH-H_tc_043_OptFreq

Title:	/GSH GSH-H_tc_043_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302799
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_043_OptFreq
N	-0.065393	3.223909	0.605619
H	0.290532	4.155505	0.456752
C	-0.300019	2.800524	1.966885
H	-0.303041	1.717372	2.038858
C	-1.604241	3.334734	2.545298
O	-2.430412	2.655865	3.092078
C	-0.216700	2.512268	-0.518748
C	-0.895990	1.124505	-0.509612
O	0.113117	2.979795	-1.607013
N	-0.041096	0.020152	-0.035686
H	-1.060068	0.949779	-1.574412
C	-2.252698	1.047368	0.193301
H	-0.478497	-0.884861	-0.114827
H	-2.706210	0.087069	-0.060638
H	-2.163368	1.104468	1.274230
O	-1.692962	4.660779	2.392053
H	-2.535011	4.954977	2.764747
H	0.516165	3.167228	2.593613
S	-3.308372	2.395997	-0.402597
H	-4.203778	2.303891	0.585820
C	1.296588	0.023082	-0.026391
O	1.960957	1.068670	-0.000994
C	2.029466	-1.300393	-0.112924
H	2.849334	-1.247181	0.605333
H	1.398897	-2.139790	0.180465
C	2.577046	-1.572745	-1.540480
H	1.811212	-2.066729	-2.136731
H	3.414694	-2.268440	-1.461580
C	3.000154	-0.357082	-2.369593
H	3.510879	-0.694419	-3.273669
N	3.941305	0.539550	-1.616396
H	3.389428	0.877987	-0.775993
H	4.791334	0.056258	-1.335661
C	1.781017	0.480256	-2.793705
O	0.711285	-0.032643	-2.971569
O	2.065791	1.767806	-2.897458
H	1.242118	2.298491	-2.731250
H	4.177656	1.356604	-2.178902

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	1.444766
N1	C7	1.339227
N1	H2	1.008323
C3	C5	1.523462
C3	H18	1.092436
C3	H4	1.085545
C5	O16	1.337816
C5	O6	1.200995
C7	C8	1.545123
C7	O9	1.229505
C8	C12	1.529932
C8	N10	1.474803
C8	H11	1.091444
N10	C21	1.337720
N10	H13	1.008281
C12	S19	1.813379
C12	H14	1.091940
C12	H15	1.086116
O16	H17	0.966695
S19	H20	1.336863
C21	C23	1.515317
C21	O22	1.239066
C23	C26	1.553041
C23	H24	1.091287
C23	H25	1.090083
C26	C29	1.531106
C26	H28	1.091728
C26	H27	1.089053
C29	C34	1.538604
C29	N31	1.502338
C29	H30	1.091783
N31	H32	1.060842
N31	H38	1.019731
N31	H33	1.017316
C34	O36	1.322742
C34	O35	1.199595
O36	H37	0.993825

Total SCF energy

	Value	Units
Total Energy	-1406.21989480	Eh
Nuclear Repulsion	1946.74687122	Eh
Electronic Energy	-3352.96676602	Eh
One Electron Energy	-5777.73767944	Eh
Two Electron Energy	2424.77091342	Eh
Potential Energy	-2806.86245213	Eh
Kinetic Energy	1400.64255733	Eh
Virial Ratio	2.00398198
Dispersion correction	-0.086041397	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	11.09638	-6.72687	4.36951
y	-11.75744	9.43460	-2.32284
z	0.79874	-0.84177	-0.04303
μ [Debye]			12.57870

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.2198948	Eh
Final Single Point Energy	-1406.31195266
Nuclear Repulsion	1946.74687122	Eh
Zero point vibrational energy	0.31108901	Eh
Dispersion correction	-0.086041397	Eh


Total enthalpy	-1405.97740236	Eh
Final Gibbs free energy	-1406.04171188	Eh

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