/GSH GSH-H_tc_364_OptFreq

Title:	/GSH GSH-H_tc_364_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302491
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_364_OptFreq
N	-0.615102	3.429771	-1.400245
H	-0.218754	3.818231	-2.241539
C	-1.528334	4.268904	-0.672744
H	-1.949570	5.002757	-1.362835
C	-0.874635	5.046196	0.461742
O	0.290513	5.006972	0.748020
C	-0.242229	2.131984	-1.239189
C	-0.743676	1.295177	-0.029792
O	0.402994	1.572112	-2.099041
N	0.043678	0.070487	0.043802
H	-1.741362	0.979988	-0.355818
C	-0.952707	1.883748	1.378818
H	-0.438859	-0.799467	-0.095674
H	-1.539543	2.794958	1.346221
H	-1.561416	1.163028	1.928361
O	-1.786205	5.787317	1.103918
H	-1.337986	6.285455	1.800954
H	-2.385411	3.717347	-0.285651
S	0.470507	2.139623	2.457451
H	1.061692	3.103791	1.742462
C	1.382117	0.033522	0.034473
O	2.092863	1.041638	0.031768
C	2.031039	-1.336888	0.104184
H	1.333284	-2.134595	-0.150741
H	2.812030	-1.350777	-0.658582
C	2.626500	-1.636401	1.496422
H	3.300208	-2.492510	1.408238
H	1.824920	-1.939190	2.172928
C	3.365175	-0.465779	2.164475
H	2.643183	0.281767	2.505948
N	4.243707	0.239761	1.188665
H	4.888986	-0.405193	0.735518
H	3.560588	0.696847	0.500605
C	4.251950	-0.935947	3.316028
O	5.445001	-0.869759	3.239775
O	3.634014	-1.438926	4.384594
H	2.675500	-1.360667	4.335121
H	4.818885	0.934031	1.663892

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	1.437844
N1	C7	1.359862
N1	H2	1.007853
C3	C5	1.522683
C3	H4	1.091882
C3	H18	1.090246
C5	O16	1.338884
C5	O6	1.200443
C7	C8	1.553813
C7	O9	1.212070
C8	C12	1.540874
C8	N10	1.457809
C8	H11	1.095908
N10	C21	1.338982
N10	H13	1.004547
C12	S19	1.804012
C12	H15	1.091770
C12	H14	1.084317
O16	H17	0.966903
S19	H20	1.338032
C21	C23	1.517888
C21	O22	1.233477
C23	C26	1.543570
C23	H25	1.091765
C23	H24	1.090039
C26	C29	1.536975
C26	H27	1.092969
C26	H28	1.091729
C29	C34	1.527580
C29	N31	1.490574
C29	H30	1.093938
N31	H33	1.071917
N31	H38	1.019157
N31	H32	1.018672
C34	O36	1.332916
C34	O35	1.197316
O36	H37	0.962975

Total SCF energy

	Value	Units
Total Energy	-1406.21117170	Eh
Nuclear Repulsion	1873.92914649	Eh
Electronic Energy	-3280.14031819	Eh
One Electron Energy	-5632.05990632	Eh
Two Electron Energy	2351.91958813	Eh
Potential Energy	-2806.85036491	Eh
Kinetic Energy	1400.63919321	Eh
Virial Ratio	2.00397817
Dispersion correction	-0.081767297	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.86672	2.38240	-0.48432
y	-6.94940	5.37496	-1.57444
z	-2.09321	2.10056	0.00735
μ [Debye]			4.18701

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.2111717	Eh
Final Single Point Energy	-1406.29868627
Nuclear Repulsion	1873.92914649	Eh
Zero point vibrational energy	0.3103932	Eh
Dispersion correction	-0.081767297	Eh


Total enthalpy	-1405.96415612	Eh
Final Gibbs free energy	-1406.0297296	Eh

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