/GSH GSH-H_tc_022_OptFreq

Title:	/GSH GSH-H_tc_022_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302819
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_tc_022_OptFreq
N	0.054469	3.245209	-1.587012
H	0.268105	3.475264	-2.549723
C	0.903355	3.959847	-0.659291
H	0.768221	5.035923	-0.794878
C	2.366822	3.636775	-0.898249
O	2.778957	3.167298	-1.940273
C	-0.174558	1.887004	-1.513778
C	-0.748475	1.220014	-0.237301
O	-0.100135	1.187123	-2.499090
N	0.023153	0.015782	0.031504
H	-1.704417	0.864128	-0.628353
C	-1.104985	2.063366	1.002660
H	-0.426395	-0.871700	-0.107758
H	-1.309849	3.087498	0.693559
H	-2.045454	1.682296	1.403884
O	3.140914	3.939785	0.130602
H	4.039836	3.631050	-0.062801
H	0.661294	3.740979	0.374913
S	-0.027646	2.019803	2.452798
H	1.114448	2.404737	1.877805
C	1.363448	0.053541	0.091644
O	1.993930	1.102591	0.145953
C	2.082923	-1.283123	0.058693
H	1.512634	-2.026143	0.618433
H	2.104335	-1.616926	-0.983189
C	3.493686	-1.190278	0.644419
H	3.777298	-2.178168	1.019593
H	3.485018	-0.494995	1.488331
C	4.593590	-0.754496	-0.332792
H	4.702293	-1.460174	-1.155414
N	5.891540	-0.694597	0.436716
H	5.957252	0.296220	0.741077
H	5.900598	-1.322391	1.238972
C	4.434299	0.675673	-0.863672
O	4.978843	1.584070	-0.263994
O	3.749233	0.736847	-1.961643
H	3.466272	1.679150	-2.127535
H	6.701381	-0.895536	-0.148989

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	1.446368
N1	C7	1.379325
N1	H2	1.012610
C3	C5	1.517634
C3	H4	1.092971
C3	H18	1.084470
C5	O16	1.322712
C5	O6	1.214939
C7	C8	1.550371
C7	O9	1.210872
C8	C12	1.541378
C8	N10	1.455280
C8	H11	1.092429
N10	C21	1.342175
N10	H13	1.004545
C12	S19	1.807058
C12	H15	1.091181
C12	H14	1.089201
O16	H17	0.969940
S19	H20	1.335354
C21	C23	1.518355
C21	O22	1.225138
C23	C26	1.530342
C23	H25	1.094258
C23	H24	1.091154
C26	C29	1.534482
C26	H27	1.094129
C26	H28	1.093472
C29	C34	1.533816
C29	N31	1.510101
C29	H30	1.089268
N31	H32	1.038591
N31	H38	1.019446
N31	H33	1.018736
C34	O36	1.295607
C34	O35	1.217098
O36	H37	0.997759

Total SCF energy

	Value	Units
Total Energy	-1406.21170290	Eh
Nuclear Repulsion	2000.80603824	Eh
Electronic Energy	-3407.01774114	Eh
One Electron Energy	-5886.63155167	Eh
Two Electron Energy	2479.61381053	Eh
Potential Energy	-2806.86721847	Eh
Kinetic Energy	1400.65551556	Eh
Virial Ratio	2.00396685
Dispersion correction	-0.085057532	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.19601	-0.18258	4.01342
y	-9.24278	5.77832	-3.46446
z	4.56928	-3.34840	1.22088
μ [Debye]			13.82901

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.2117029	Eh
Final Single Point Energy	-1406.30479862
Nuclear Repulsion	2000.80603824	Eh
Zero point vibrational energy	0.31145319	Eh
Dispersion correction	-0.085057532	Eh


Total enthalpy	-1405.96903181	Eh
Final Gibbs free energy	-1406.03248366	Eh

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