/GSH GSH-H_tt_041_OptFreq

Title:	/GSH GSH-H_tt_041_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302437
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_tt_041_OptFreq
N	0.250095	2.240660	2.017202
H	1.042790	2.283145	1.395961
C	0.388141	2.663373	3.383438
H	0.396481	3.753468	3.486256
C	1.655951	2.142682	4.018583
O	2.524717	1.515699	3.445198
C	-0.901458	1.685440	1.557042
C	-0.815185	1.196453	0.097320
O	-1.905039	1.566372	2.229234
N	0.018617	0.000849	0.034325
H	-0.331920	1.972127	-0.500636
C	-2.197563	0.896845	-0.482543
H	-0.491243	-0.871929	0.105519
H	-2.869828	1.721633	-0.257403
H	-2.119651	0.807974	-1.566412
O	1.726656	2.476981	5.299075
H	2.556916	2.150729	5.671753
H	-0.470916	2.302852	3.951585
S	-2.931207	-0.659952	0.077502
H	-3.132613	-0.276310	1.343311
C	1.345328	0.012709	-0.004272
O	1.996482	1.074034	-0.041161
C	2.047614	-1.327843	0.044565
H	1.320130	-2.136502	-0.025166
H	2.689154	-1.399951	-0.837310
C	2.862343	-1.509804	1.339374
H	3.025258	-2.575566	1.496090
H	2.292229	-1.148051	2.198648
C	4.247080	-0.858069	1.367684
H	4.748141	-1.147085	2.294677
N	4.180324	0.628233	1.328616
H	3.436167	0.916630	0.628544
H	3.867858	1.009929	2.227734
C	5.162976	-1.277087	0.222096
O	5.815603	-0.488692	-0.406888
O	5.161908	-2.594881	0.043846
H	5.792667	-2.815696	-0.656874
H	5.083271	1.007368	1.042597

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	1.436782
N1	C7	1.358709
N1	H2	1.008023
C3	C5	1.510586
C3	H4	1.094965
C3	H18	1.091213
C5	O16	1.325298
C5	O6	1.215168
C7	C8	1.541862
C7	O9	1.213752
C8	C12	1.528717
C8	N10	1.458994
C8	H11	1.092139
N10	C21	1.327325
N10	H13	1.013295
C12	S19	1.809834
C12	H15	1.090294
C12	H14	1.087614
O16	H17	0.966779
S19	H20	1.337916
C21	C23	1.514157
C21	O22	1.245702
C23	C26	1.540592
C23	H25	1.092921
C23	H24	1.089965
C26	C29	1.530705
C26	H28	1.092816
C26	H27	1.089472
C29	C34	1.525390
C29	N31	1.488313
C29	H30	1.092661
N31	H32	1.061623
N31	H33	1.025544
N31	H38	1.020227
C34	O36	1.329795
C34	O35	1.201295
O36	H37	0.968310

Total SCF energy

	Value	Units
Total Energy	-1406.26688560	Eh
Nuclear Repulsion	1848.15536572	Eh
Electronic Energy	-3254.42225132	Eh
One Electron Energy	-5580.17285259	Eh
Two Electron Energy	2325.75060127	Eh
Potential Energy	-2806.94659662	Eh
Kinetic Energy	1400.67971102	Eh
Virial Ratio	2.00398890
Dispersion correction	-0.079716037	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.16386	-0.09201	3.07184
y	-1.57637	0.96485	-0.61152
z	-0.08137	0.68914	0.60777
μ [Debye]			8.10971

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.2668856	Eh
Final Single Point Energy	-1406.35179892
Nuclear Repulsion	1848.15536572	Eh
Zero point vibrational energy	0.31123118	Eh
Dispersion correction	-0.079716037	Eh


Total enthalpy	-1406.01693152	Eh
Final Gibbs free energy	-1406.08225213	Eh

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