/GSH GSH-H_cc_305_OptFreq

Title:	/GSH GSH-H_cc_305_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303204
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_305_OptFreq
N	-2.144187	-0.757579	-2.024111
H	-3.023384	-0.494937	-2.440892
C	-1.059086	-1.160991	-2.891629
H	-1.317657	-0.876449	-3.911646
C	-0.795198	-2.660552	-2.865321
O	0.224000	-3.155654	-2.448604
C	-2.090078	-0.589850	-0.674688
C	-0.783765	-0.983256	0.047530
O	-3.017389	-0.130655	-0.044439
N	0.108598	0.169990	-0.010633
H	-0.302154	-1.820503	-0.450971
C	-1.117242	-1.364487	1.490870
H	-0.284607	1.054141	0.286063
H	-1.565574	-0.510913	1.997326
H	-1.861823	-2.158403	1.503381
O	-1.823481	-3.359687	-3.342885
H	-1.610595	-4.301783	-3.290202
H	-0.133156	-0.651596	-2.628360
S	0.320320	-1.855514	2.469555
H	0.410163	-3.111801	2.016167
C	1.436335	0.191709	-0.171424
O	2.039482	1.271161	-0.029824
C	2.163749	-1.084855	-0.536316
H	2.210994	-1.694187	0.369810
H	1.569125	-1.660560	-1.247018
C	3.558349	-0.887998	-1.137675
H	3.534218	-0.149842	-1.944521
H	3.853708	-1.836104	-1.588326
C	4.668371	-0.508414	-0.147568
H	4.614031	-1.138247	0.741070
N	4.554404	0.920718	0.263699
H	5.157686	1.473002	-0.354203
H	3.510065	1.206174	0.162228
C	6.039869	-0.663485	-0.797916
O	6.704667	0.282343	-1.128952
O	6.367054	-1.938490	-0.963748
H	7.229013	-1.990608	-1.402012
H	4.876366	1.074169	1.215960

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	1.446642
N1	C7	1.360883
N1	H2	1.007807
C3	C5	1.522830
C3	H4	1.090072
C3	H18	1.089101
C5	O16	1.332000
C5	O6	1.207288
C7	C8	1.543639
C7	O9	1.211602
C8	C12	1.529632
C8	N10	1.459339
C8	H11	1.086938
N10	C21	1.337614
N10	H13	1.012108
C12	S19	1.807074
C12	H14	1.089077
C12	H15	1.088513
O16	H17	0.967285
S19	H20	1.338615
C21	C23	1.513900
C21	O22	1.244610
C23	C26	1.531435
C23	H24	1.092969
C23	H25	1.090922
C26	C29	1.535104
C26	H27	1.093827
C26	H28	1.090517
C29	C34	1.525781
C29	N31	1.491492
C29	H30	1.090559
N31	H33	1.087394
N31	H32	1.025071
N31	H38	1.016862
C34	O36	1.326721
C34	O35	1.202552
O36	H37	0.968383

Total SCF energy

	Value	Units
Total Energy	-1406.23939312	Eh
Nuclear Repulsion	1839.62813688	Eh
Electronic Energy	-3245.86753000	Eh
One Electron Energy	-5563.13353815	Eh
Two Electron Energy	2317.26600815	Eh
Potential Energy	-2806.88464540	Eh
Kinetic Energy	1400.64525228	Eh
Virial Ratio	2.00399397
Dispersion correction	-0.078972016	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.18800	-1.31032	2.87767
y	0.04886	-0.12857	-0.07971
z	-0.78708	0.13158	-0.65550
μ [Debye]			7.50456

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23939312	Eh
Final Single Point Energy	-1406.3252169
Nuclear Repulsion	1839.62813688	Eh
Zero point vibrational energy	0.30984639	Eh
Dispersion correction	-0.078972016	Eh


Total enthalpy	-1405.99095409	Eh
Final Gibbs free energy	-1406.05727671	Eh

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