/GSH GSH-H_ct_012_OptFreq

Title:	/GSH GSH-H_ct_012_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303121
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_ct_012_OptFreq
N	-1.594242	-0.282619	-2.846669
H	-2.438333	0.023615	-2.396412
C	-1.410701	0.008700	-4.249698
H	-1.089533	-0.888050	-4.784424
C	-0.361258	1.080647	-4.502846
O	0.419359	1.508463	-3.689905
C	-0.633380	-0.874146	-2.124981
C	-0.833111	-1.023353	-0.607547
O	0.429335	-1.234621	-2.630827
N	0.007732	-0.013255	0.021348
H	-0.462241	-2.012386	-0.343922
C	-2.263565	-0.902486	-0.100913
H	-0.377184	0.922005	0.049962
H	-2.676179	0.086867	-0.319613
H	-2.881133	-1.659051	-0.583894
O	-0.403639	1.469334	-5.777034
H	0.271929	2.145521	-5.922667
H	-2.357422	0.327693	-4.682516
S	-2.253023	-1.170181	1.693532
H	-3.543668	-1.504343	1.796077
C	1.369772	-0.007101	0.021242
O	1.975061	1.057884	0.064639
C	2.117682	-1.329654	0.007455
H	2.155774	-1.665219	1.047835
H	1.594347	-2.096020	-0.557550
C	3.544718	-1.158003	-0.507554
H	4.108567	-2.068999	-0.309770
H	4.029457	-0.342212	0.028377
C	3.667750	-0.902212	-2.007064
H	4.700835	-0.628435	-2.233565
N	2.808677	0.241939	-2.472898
H	1.842435	-0.086729	-2.653109
H	2.748790	0.957859	-1.735796
C	3.350633	-2.132609	-2.856210
O	3.333553	-3.251138	-2.440867
O	3.152843	-1.783222	-4.139992
H	2.974851	-2.586100	-4.648821
H	3.149839	0.647482	-3.340518

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	1.444661
N1	C7	1.339400
N1	H2	1.004490
C3	C5	1.521343
C3	H4	1.092356
C3	H18	1.088746
C5	O16	1.332827
C5	O6	1.205513
C7	C8	1.537778
C7	O9	1.230929
C8	C12	1.522329
C8	N10	1.456991
C8	H11	1.088682
N10	C21	1.362054
N10	H13	1.011776
C12	S19	1.814333
C12	H14	1.094029
C12	H15	1.089519
O16	H17	0.966866
S19	H20	1.337140
C21	C23	1.519443
C21	O22	1.225745
C23	C26	1.526804
C23	H24	1.093821
C23	H25	1.086475
C26	C29	1.526138
C26	H28	1.089821
C26	H27	1.089476
C29	C34	1.528231
C29	N31	1.504689
C29	H30	1.092484
N31	H32	1.036399
N31	H33	1.029295
N31	H38	1.016672
C34	O36	1.345098
C34	O35	1.193276
O36	H37	0.967058

Total SCF energy

	Value	Units
Total Energy	-1406.24484142	Eh
Nuclear Repulsion	1907.86345730	Eh
Electronic Energy	-3314.10829873	Eh
One Electron Energy	-5699.48450928	Eh
Two Electron Energy	2385.37621056	Eh
Potential Energy	-2806.91775250	Eh
Kinetic Energy	1400.67291108	Eh
Virial Ratio	2.00397804
Dispersion correction	-0.082360025	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.12007	-0.42225	-0.30218
y	-0.34727	0.98241	0.63514
z	0.42778	-2.47422	-2.04644
μ [Debye]			5.50029

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24484142	Eh
Final Single Point Energy	-1406.33201809
Nuclear Repulsion	1907.8634573	Eh
Zero point vibrational energy	0.31102425	Eh
Dispersion correction	-0.082360025	Eh


Total enthalpy	-1405.996881	Eh
Final Gibbs free energy	-1406.06245032	Eh

Report data

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