/GSH GSH-H_tt_086_OptFreq

Title:	/GSH GSH-H_tt_086_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302393
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_086_OptFreq
N	-0.491795	3.268169	-1.317876
H	-0.607019	3.813155	-0.473464
C	-0.288263	4.007999	-2.543733
H	0.567816	3.612491	-3.094326
C	-0.036697	5.454965	-2.184562
O	-0.020185	5.876705	-1.057926
C	-0.612869	1.948598	-1.318811
C	-0.814631	1.230588	0.032740
O	-0.602342	1.284022	-2.358293
N	0.003121	0.016382	0.055081
H	-1.850987	0.883195	0.014633
C	-0.599555	2.062371	1.301944
H	-0.463051	-0.870238	-0.024966
H	-0.532562	1.378400	2.146615
H	0.328267	2.625918	1.236438
O	0.161104	6.199105	-3.275035
H	0.301918	7.113452	-2.994124
H	-1.157176	3.944343	-3.203131
S	-2.015374	3.177299	1.534798
H	-1.459128	3.934286	2.485923
C	1.337556	0.040586	0.023528
O	1.964953	1.110174	0.010903
C	2.091230	-1.273782	0.049346
H	2.703995	-1.223807	0.952925
H	1.412302	-2.115699	0.182804
C	2.992337	-1.563124	-1.178385
H	2.443298	-2.182683	-1.885476
H	3.843048	-2.160983	-0.844005
C	3.508908	-0.386016	-2.002402
H	4.198260	-0.760262	-2.762210
N	4.241340	0.632322	-1.182161
H	3.534417	0.957257	-0.463299
H	5.091724	0.271348	-0.758746
C	2.420082	0.432055	-2.715081
O	2.606933	1.594305	-2.977611
O	1.337619	-0.272386	-2.939440
H	0.549077	0.333088	-3.013642
H	4.446267	1.437105	-1.779848

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	1.446202
N1	C7	1.325114
N1	H2	1.011592
C3	C5	1.511952
C3	H18	1.092642
C3	H4	1.091994
C5	O16	1.334916
C5	O6	1.203098
C7	C8	1.543676
C7	O9	1.233813
C8	C12	1.532645
C8	N10	1.464074
C8	H11	1.093180
N10	C21	1.335027
N10	H13	1.004897
C12	S19	1.817094
C12	H14	1.088932
C12	H15	1.087534
O16	H17	0.966835
S19	H20	1.336816
C21	C23	1.515340
C21	O22	1.240083
C23	C26	1.550173
C23	H24	1.092901
C23	H25	1.089761
C26	C29	1.526903
C26	H28	1.092225
C26	H27	1.088703
C29	C34	1.537106
C29	N31	1.498754
C29	H30	1.092051
N31	H32	1.059285
N31	H38	1.023182
N31	H33	1.016236
C34	O36	1.310840
C34	O35	1.206093
O36	H37	0.996947

Total SCF energy

	Value	Units
Total Energy	-1406.24666206	Eh
Nuclear Repulsion	1908.11743911	Eh
Electronic Energy	-3314.36410117	Eh
One Electron Energy	-5701.03531295	Eh
Two Electron Energy	2386.67121177	Eh
Potential Energy	-2806.89870659	Eh
Kinetic Energy	1400.65204453	Eh
Virial Ratio	2.00399430
Dispersion correction	-0.082292270	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	10.03197	-6.59003	3.44194
y	-11.73102	9.07283	-2.65819
z	4.37992	-3.49511	0.88481
μ [Debye]			11.28050

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24666206	Eh
Final Single Point Energy	-1406.33462154
Nuclear Repulsion	1908.11743911	Eh
Zero point vibrational energy	0.31017566	Eh
Dispersion correction	-0.082292270	Eh


Total enthalpy	-1406.00093817	Eh
Final Gibbs free energy	-1406.06599414	Eh

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