/GSH GSH-H_tt_113_OptFreq

Title:	/GSH GSH-H_tt_113_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302366
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_113_OptFreq
N	-0.121552	3.117117	1.757933
H	-0.088823	3.659879	0.913016
C	0.223850	3.741200	3.008187
H	0.087308	4.820172	2.932163
C	1.648069	3.475787	3.466948
O	2.479183	2.828786	2.875102
C	-0.261300	1.776546	1.678380
C	-0.706468	1.220980	0.318127
O	-0.098286	1.045130	2.642633
N	0.002139	-0.014184	0.056279
H	-0.461029	1.941266	-0.464886
C	-2.223495	0.983257	0.307377
H	-0.495666	-0.868104	0.270564
H	-2.732968	1.879141	0.660784
H	-2.546669	0.805902	-0.719023
O	1.868357	4.067717	4.638425
H	2.779871	3.901270	4.912423
H	-0.436280	3.385746	3.801522
S	-2.778550	-0.470068	1.229613
H	-2.290128	-0.107266	2.421994
C	1.337694	-0.000073	0.022647
O	1.959950	1.070245	-0.031054
C	2.087605	-1.306381	0.140879
H	1.494696	-2.144327	-0.226044
H	2.964226	-1.220956	-0.502521
C	2.508543	-1.594788	1.601200
H	3.365642	-2.272329	1.591823
H	1.710450	-2.118889	2.125863
C	2.814579	-0.367803	2.466870
H	1.895620	0.200245	2.634912
N	3.759464	0.592990	1.817295
H	4.685728	0.199492	1.673046
H	3.305242	0.885337	0.911890
C	3.312222	-0.803051	3.836382
O	2.793885	-1.669437	4.473211
O	4.386513	-0.094927	4.239157
H	4.643036	-0.415115	5.115624
H	3.827681	1.437909	2.390821

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	1.439416
N1	C7	1.350181
N1	H2	1.004762
C3	C5	1.519640
C3	H18	1.091558
C3	H4	1.090231
C5	O16	1.330889
C5	O6	1.208157
C7	C8	1.535290
C7	O9	1.221199
C8	C12	1.535578
C8	N10	1.447867
C8	H11	1.091862
N10	C21	1.336053
N10	H13	1.011389
C12	S19	1.808524
C12	H15	1.090593
C12	H14	1.089526
O16	H17	0.966249
S19	H20	1.338639
C21	C23	1.510889
C21	O22	1.239220
C23	C26	1.546902
C23	H25	1.090745
C23	H24	1.090104
C26	C29	1.532493
C26	H27	1.092597
C26	H28	1.089452
C29	C34	1.520741
C29	N31	1.495954
C29	H30	1.093345
N31	H33	1.054297
N31	H38	1.023462
N31	H32	1.016668
C34	O36	1.348246
C34	O35	1.193670
O36	H37	0.967739

Total SCF energy

	Value	Units
Total Energy	-1406.25878654	Eh
Nuclear Repulsion	1918.67342104	Eh
Electronic Energy	-3324.93220757	Eh
One Electron Energy	-5721.60515577	Eh
Two Electron Energy	2396.67294820	Eh
Potential Energy	-2806.94268539	Eh
Kinetic Energy	1400.68389885	Eh
Virial Ratio	2.00398012
Dispersion correction	-0.082209483	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.67249	-0.48421	2.18828
y	-0.63507	1.58965	0.95458
z	-5.54491	4.95099	-0.59392
μ [Debye]			6.25330

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25878654	Eh
Final Single Point Energy	-1406.34636149
Nuclear Repulsion	1918.67342104	Eh
Zero point vibrational energy	0.31119018	Eh
Dispersion correction	-0.082209483	Eh


Total enthalpy	-1406.01104078	Eh
Final Gibbs free energy	-1406.07636339	Eh

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