/GSH GSH-H_cc_090_OptFreq

Title:	/GSH GSH-H_cc_090_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303415
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_090_OptFreq
N	-1.643132	-0.586078	-2.791575
H	-1.357526	-0.715839	-3.749051
C	-2.864715	0.155533	-2.595542
H	-3.361753	0.243247	-3.560693
C	-2.684730	1.553388	-2.030432
O	-1.748399	1.931346	-1.374874
C	-0.822239	-1.245036	-1.943288
C	-0.867025	-1.089564	-0.408749
O	0.094345	-1.923124	-2.399046
N	0.010556	0.012852	-0.040091
H	-0.424994	-2.017610	-0.053339
C	-2.204471	-0.952043	0.310605
H	-0.378078	0.936814	-0.189812
H	-2.688354	-0.000348	0.101616
H	-2.014448	-0.971029	1.383126
O	-3.744224	2.314822	-2.316296
H	-3.622241	3.177358	-1.896206
H	-3.565716	-0.380213	-1.952812
S	-3.386641	-2.242143	-0.137641
H	-2.656757	-3.285338	0.273902
C	1.366318	-0.001569	-0.026731
O	2.016288	1.031765	0.015955
C	2.105120	-1.333492	-0.060230
H	2.410616	-1.557357	0.964426
H	1.493277	-2.151515	-0.426639
C	3.360067	-1.206358	-0.921429
H	3.905140	-2.155092	-0.873463
H	4.000674	-0.415235	-0.527160
C	3.039209	-0.916776	-2.391359
H	2.277669	-1.590861	-2.783538
N	4.315714	-1.128388	-3.187485
H	4.996358	-0.410586	-2.924363
H	4.711072	-2.048548	-2.993159
C	2.596318	0.523226	-2.670254
O	1.488128	0.843213	-2.966049
O	3.657189	1.349445	-2.590273
H	3.348760	2.264580	-2.647760
H	4.153406	-1.052429	-4.192370

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	1.442457
N1	C7	1.351918
N1	H2	1.007556
C3	C5	1.518467
C3	H18	1.091571
C3	H4	1.089154
C5	O16	1.335675
C5	O6	1.203879
C7	C8	1.543045
C7	O9	1.227862
C8	C12	1.524842
C8	N10	1.456495
C8	H11	1.087647
N10	C21	1.355905
N10	H13	1.013488
C12	S19	1.806325
C12	H15	1.089390
C12	H14	1.087907
O16	H17	0.967121
S19	H20	1.338041
C21	C23	1.523473
C21	O22	1.221500
C23	C26	1.527324
C23	H24	1.092412
C23	H25	1.085251
C26	C29	1.532156
C26	H27	1.095218
C26	H28	1.091651
C29	C34	1.532169
C29	N31	1.519230
C29	H30	1.090017
N31	H32	1.023596
N31	H38	1.020739
N31	H33	1.020179
C34	O36	1.347027
C34	O35	1.190786
O36	H37	0.967422

Total SCF energy

	Value	Units
Total Energy	-1406.20770418	Eh
Nuclear Repulsion	1920.28324485	Eh
Electronic Energy	-3326.49094904	Eh
One Electron Energy	-5726.60049771	Eh
Two Electron Energy	2400.10954867	Eh
Potential Energy	-2806.84331014	Eh
Kinetic Energy	1400.63560596	Eh
Virial Ratio	2.00397826
Dispersion correction	-0.082783124	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	10.40479	-6.02947	4.37532
y	-7.20462	6.01155	-1.19308
z	0.34230	-2.69052	-2.34822
μ [Debye]			12.98086

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.20770418	Eh
Final Single Point Energy	-1406.29592372
Nuclear Repulsion	1920.28324485	Eh
Zero point vibrational energy	0.31113363	Eh
Dispersion correction	-0.082783124	Eh


Total enthalpy	-1405.95994413	Eh
Final Gibbs free energy	-1406.02590612	Eh

Report data

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