/GSH GSH-H_tc_125_OptFreq

Title:	/GSH GSH-H_tc_125_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302719
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_125_OptFreq
N	-0.994767	1.695064	2.395767
H	-1.591360	1.772865	3.204756
C	0.422961	1.844749	2.579463
H	0.922507	2.103414	1.649422
C	1.129391	0.626639	3.154392
O	2.285649	0.344546	2.918457
C	-1.670015	1.376568	1.252443
C	-0.858197	1.163309	-0.041475
O	-2.876213	1.273861	1.244209
N	-0.004812	-0.012083	0.081185
H	-0.207846	2.021246	-0.215500
C	-1.810491	1.004029	-1.227220
H	-0.502922	-0.892281	0.041952
H	-2.520213	1.827660	-1.227439
H	-1.239380	1.032375	-2.152909
O	0.360969	-0.079232	3.976928
H	0.883109	-0.798182	4.358266
H	0.615977	2.663752	3.279388
S	-2.741770	-0.556373	-1.154624
H	-2.242728	-1.083388	-2.278761
C	1.326356	0.001411	-0.006686
O	1.975342	1.053635	-0.101975
C	2.014719	-1.341989	0.144895
H	2.160848	-1.473965	1.221171
H	1.344929	-2.144563	-0.166730
C	3.344785	-1.519355	-0.600254
H	3.164875	-1.622475	-1.670288
H	3.779780	-2.460829	-0.261820
C	4.398583	-0.414074	-0.461508
H	5.396370	-0.854358	-0.526207
N	4.313209	0.314466	0.843920
H	3.398091	0.823331	0.810912
H	4.303834	-0.302381	1.653820
C	4.319428	0.614586	-1.593797
O	3.899523	0.372758	-2.683155
O	4.862393	1.784044	-1.214538
H	4.830309	2.397249	-1.961918
H	5.067975	0.991372	0.938189

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	1.437394
N1	C7	1.365500
N1	H2	1.008186
C3	C5	1.520980
C3	H18	1.094494
C3	H4	1.086936
C5	O16	1.328643
C5	O6	1.213332
C7	C8	1.542320
C7	O9	1.210591
C8	C12	1.529126
C8	N10	1.457689
C8	H11	1.090549
N10	C21	1.334133
N10	H13	1.012127
C12	S19	1.818627
C12	H15	1.088059
C12	H14	1.087232
O16	H17	0.966922
S19	H20	1.338085
C21	C23	1.517084
C21	O22	1.239935
C23	C26	1.534855
C23	H24	1.094140
C23	H25	1.090804
C26	C29	1.533423
C26	H28	1.090931
C26	H27	1.089942
C29	C34	1.531824
C29	N31	1.497398
C29	H30	1.092527
N31	H32	1.047604
N31	H38	1.018214
N31	H33	1.018099
C34	O36	1.343979
C34	O35	1.192268
O36	H37	0.967278

Total SCF energy

	Value	Units
Total Energy	-1406.23728274	Eh
Nuclear Repulsion	1897.48581508	Eh
Electronic Energy	-3303.72309782	Eh
One Electron Energy	-5679.01328811	Eh
Two Electron Energy	2375.29019029	Eh
Potential Energy	-2806.89085908	Eh
Kinetic Energy	1400.65357634	Eh
Virial Ratio	2.00398650
Dispersion correction	-0.082728985	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	9.27999	-4.87724	4.40274
y	-3.32730	2.76278	-0.56451
z	-0.25752	1.35226	1.09474
μ [Debye]			11.62058

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23728274	Eh
Final Single Point Energy	-1406.3250581
Nuclear Repulsion	1897.48581508	Eh
Zero point vibrational energy	0.31140092	Eh
Dispersion correction	-0.082728985	Eh


Total enthalpy	-1405.99001402	Eh
Final Gibbs free energy	-1406.05524675	Eh

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