/GSH GSH-H_cc_237_OptFreq

Title:	/GSH GSH-H_cc_237_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303270
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_cc_237_OptFreq
N	-1.094102	-1.993974	1.995066
H	-1.398391	-2.812753	2.500523
C	-0.991933	-0.737202	2.701890
H	-1.363197	0.105370	2.125087
C	0.449619	-0.432687	3.102224
O	0.925570	0.672807	3.143677
C	-0.925594	-2.239317	0.644926
C	-0.929217	-1.051916	-0.334709
O	-0.889378	-3.376083	0.239070
N	0.016091	0.021872	-0.043634
H	-1.912787	-0.590526	-0.203119
C	-0.855687	-1.545448	-1.780572
H	-0.339219	0.953613	-0.206898
H	0.073743	-2.074272	-1.980577
H	-1.657903	-2.261238	-1.951268
O	1.211932	-1.495176	3.402755
H	0.724564	-2.314142	3.243120
H	-1.585811	-0.791255	3.617439
S	-1.107665	-0.209533	-2.969772
H	0.114628	0.329260	-2.892818
C	1.365738	0.003108	-0.004634
O	1.982190	1.069529	-0.037987
C	2.094645	-1.321260	0.117681
H	1.626403	-1.949779	0.875539
H	1.964867	-1.857270	-0.825759
C	3.593027	-1.164678	0.382868
H	4.032273	-0.496451	-0.361013
H	4.071026	-2.136230	0.260603
C	3.980224	-0.686094	1.787877
H	3.501260	-1.313482	2.540378
N	3.550645	0.730843	2.054877
H	4.331160	1.286644	2.401825
H	3.157734	1.129574	1.172413
C	5.485121	-0.859691	1.989143
O	6.049626	-1.883780	1.753729
O	6.075514	0.249780	2.470734
H	7.019168	0.072783	2.592301
H	2.769157	0.766531	2.727815

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	1.445515
N1	C7	1.382558
N1	H2	1.009197
C3	C5	1.526784
C3	H18	1.092631
C3	H4	1.086493
C5	O16	1.341761
C5	O6	1.204311
C7	C8	1.539357
C7	O9	1.207588
C8	C12	1.529543
C8	N10	1.459915
C8	H11	1.094352
N10	C21	1.350341
N10	H13	1.010466
C12	S19	1.806200
C12	H15	1.088597
C12	H14	1.087886
O16	H17	0.966290
S19	H20	1.337991
C21	C23	1.516647
C21	O22	1.232225
C23	C26	1.529703
C23	H25	1.092807
C23	H24	1.090246
C26	C29	1.533954
C26	H27	1.092165
C26	H28	1.089654
C29	C34	1.528188
C29	N31	1.504506
C29	H30	1.090541
N31	H33	1.045040
N31	H38	1.031912
N31	H32	1.019064
C34	O36	1.345890
C34	O35	1.192830
O36	H37	0.967775

Total SCF energy

	Value	Units
Total Energy	-1406.22582302	Eh
Nuclear Repulsion	1896.56466134	Eh
Electronic Energy	-3302.79048436	Eh
One Electron Energy	-5675.27167468	Eh
Two Electron Energy	2372.48119032	Eh
Potential Energy	-2806.85677715	Eh
Kinetic Energy	1400.63095413	Eh
Virial Ratio	2.00399453
Dispersion correction	-0.083891800	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.22004	0.51529	0.73532
y	-0.23836	0.94724	0.70888
z	0.87778	1.29006	2.16784
μ [Debye]			6.09116

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22582302	Eh
Final Single Point Energy	-1406.31488207
Nuclear Repulsion	1896.56466134	Eh
Zero point vibrational energy	0.3104102	Eh
Dispersion correction	-0.083891800	Eh


Total enthalpy	-1405.98032699	Eh
Final Gibbs free energy	-1406.04554524	Eh

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