/GSH GSH-H_tc_207_OptFreq

Title:	/GSH GSH-H_tc_207_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302641
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_207_OptFreq
N	-1.442522	1.665027	-2.062892
H	-1.152610	2.048599	-2.949678
C	-2.725742	1.004584	-2.016858
H	-3.317565	1.311186	-1.150246
C	-2.619344	-0.514860	-1.988881
O	-1.634315	-1.129045	-1.662074
C	-0.446354	1.610842	-1.151212
C	-0.765976	1.032129	0.233846
O	0.663658	2.053579	-1.410863
N	0.117222	-0.101841	0.498751
H	-1.769940	0.613532	0.240919
C	-0.741885	2.152381	1.270305
H	-0.148881	-0.935545	-0.002351
H	0.249297	2.585023	1.351263
H	-1.446071	2.915227	0.935560
O	-3.774174	-1.078735	-2.333613
H	-3.686775	-2.039747	-2.266111
H	-3.301375	1.300297	-2.892540
S	-1.299833	1.469323	2.854408
H	-1.341973	2.631545	3.513162
C	1.280257	-0.123450	1.155981
O	1.772345	0.851574	1.737160
C	2.016207	-1.450177	1.210535
H	2.134616	-1.668071	2.275098
H	1.421197	-2.261624	0.791957
C	3.395191	-1.449160	0.512190
H	3.267796	-1.678275	-0.544854
H	3.988149	-2.263254	0.935251
C	4.219552	-0.163729	0.556070
H	5.231467	-0.373060	0.203148
N	4.322450	0.414415	1.935034
H	3.312022	0.622054	2.200140
H	4.787196	-0.199724	2.597618
C	3.674100	1.010070	-0.274407
O	3.988331	2.139205	-0.004870
O	2.864940	0.615692	-1.234616
H	2.272875	1.353105	-1.508156
H	4.806422	1.313287	1.870999

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	1.443938
N1	C7	1.351461
N1	H2	1.008745
C3	C5	1.523422
C3	H4	1.093287
C3	H18	1.088861
C5	O16	1.330574
C5	O6	1.205947
C7	C8	1.534748
C7	O9	1.222931
C8	C12	1.526366
C8	N10	1.461541
C8	H11	1.087758
N10	C21	1.336065
N10	H13	1.008452
C12	S19	1.813079
C12	H15	1.090810
C12	H14	1.084516
O16	H17	0.967336
S19	H20	1.336597
C21	C23	1.518158
C21	O22	1.237171
C23	C26	1.545731
C23	H24	1.093066
C23	H25	1.089812
C26	C29	1.527688
C26	H28	1.092396
C26	H27	1.089066
C29	C34	1.537860
C29	N31	1.498793
C29	H30	1.091946
N31	H32	1.065063
N31	H38	1.022888
N31	H33	1.015959
C34	O36	1.316159
C34	O35	1.202638
O36	H37	0.984451

Total SCF energy

	Value	Units
Total Energy	-1406.22785223	Eh
Nuclear Repulsion	1880.33658423	Eh
Electronic Energy	-3286.56443646	Eh
One Electron Energy	-5646.05401735	Eh
Two Electron Energy	2359.48958089	Eh
Potential Energy	-2806.87950304	Eh
Kinetic Energy	1400.65165082	Eh
Virial Ratio	2.00398115
Dispersion correction	-0.082530121	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.37465	-3.99108	1.38357
y	-4.53332	2.75590	-1.77742
z	4.11679	-3.54777	0.56902
μ [Debye]			5.90511

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22785223	Eh
Final Single Point Energy	-1406.32942171
Nuclear Repulsion	1880.33658423	Eh
Zero point vibrational energy	0.31108774	Eh
Dispersion correction	-0.082530121	Eh


Total enthalpy	-1405.9796447	Eh
Final Gibbs free energy	-1406.04533769	Eh

Report data

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