/GSH GSH-H_cc_381_OptFreq

Title:	/GSH GSH-H_cc_381_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303133
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_381_OptFreq
N	-1.041068	-1.173137	-2.635226
H	-1.080274	-1.803969	-3.421420
C	-0.838154	0.216018	-2.929903
H	-1.335334	0.445947	-3.876628
C	0.626166	0.608043	-3.058683
O	1.542001	-0.161394	-2.907287
C	-0.971076	-1.853447	-1.451847
C	-0.854320	-1.142594	-0.089010
O	-1.052565	-3.063715	-1.435609
N	0.010420	0.017315	-0.027113
H	-0.444410	-1.929323	0.543783
C	-2.243214	-0.829683	0.485950
H	-0.427468	0.927890	-0.017243
H	-2.887115	-1.689505	0.306760
H	-2.168190	-0.693068	1.562886
O	0.873456	1.889935	-3.336513
H	0.064642	2.404450	-3.438945
H	-1.311190	0.852285	-2.180105
S	-3.063692	0.629315	-0.217848
H	-2.831584	1.468326	0.797042
C	1.356729	0.021272	-0.007819
O	1.973098	1.090302	0.002022
C	2.067829	-1.320473	-0.003076
H	1.651860	-1.925964	0.804666
H	1.825536	-1.850013	-0.928863
C	3.576850	-1.198001	0.215634
H	3.962226	-2.153880	0.568342
H	3.770746	-0.465298	1.000415
C	4.417558	-0.826233	-1.009357
H	5.447193	-0.677739	-0.677952
N	3.953456	0.444160	-1.647199
H	3.296056	0.228602	-2.419177
H	3.390732	0.982475	-0.949912
C	4.455406	-1.888758	-2.104755
O	4.268180	-1.640591	-3.263137
O	4.748589	-3.089013	-1.607817
H	4.800776	-3.722192	-2.337977
H	4.721462	0.991151	-2.025055

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	1.434490
N1	C7	1.366787
N1	H2	1.008755
C3	C5	1.521348
C3	H4	1.093775
C3	H18	1.091236
C5	O16	1.334762
C5	O6	1.205698
C7	C8	1.541515
C7	O9	1.213117
C8	C12	1.535421
C8	N10	1.448101
C8	H11	1.089677
N10	C21	1.346453
N10	H13	1.010441
C12	S19	1.815817
C12	H14	1.089042
C12	H15	1.088156
O16	H17	0.964053
S19	H20	1.337092
C21	C23	1.518541
C21	O22	1.234031
C23	C26	1.529699
C23	H25	1.093709
C23	H24	1.091832
C26	C29	1.531537
C26	H28	1.091023
C26	H27	1.089322
C29	C34	1.526528
C29	N31	1.495370
C29	H30	1.091800
N31	H33	1.045299
N31	H32	1.036624
N31	H38	1.015779
C34	O36	1.331734
C34	O35	1.199370
O36	H37	0.967870

Total SCF energy

	Value	Units
Total Energy	-1406.23819725	Eh
Nuclear Repulsion	1923.00293401	Eh
Electronic Energy	-3329.24113126	Eh
One Electron Energy	-5729.63777270	Eh
Two Electron Energy	2400.39664144	Eh
Potential Energy	-2806.89444798	Eh
Kinetic Energy	1400.65625073	Eh
Virial Ratio	2.00398524
Dispersion correction	-0.084106687	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.95223	-1.30202	1.65022
y	1.54914	-0.11958	1.42955
z	6.39263	-6.12162	0.27101
μ [Debye]			5.59212

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23819725	Eh
Final Single Point Energy	-1406.32694821
Nuclear Repulsion	1923.00293401	Eh
Zero point vibrational energy	0.31063563	Eh
Dispersion correction	-0.084106687	Eh


Total enthalpy	-1405.99253023	Eh
Final Gibbs free energy	-1406.05790305	Eh

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