/GSH GSH-H_cc_279_OptFreq

Title:	/GSH GSH-H_cc_279_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303228
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_cc_279_OptFreq
N	-2.852408	-1.583450	-1.605289
H	-3.711733	-1.285809	-2.038954
C	-2.309087	-2.862101	-1.967522
H	-2.844773	-3.235852	-2.842679
C	-2.453395	-3.920930	-0.885990
O	-3.151351	-3.861644	0.076776
C	-2.341485	-0.691174	-0.707289
C	-1.107783	-1.105162	0.101636
O	-2.837448	0.398771	-0.528789
N	-0.121581	-0.054123	-0.055581
H	-0.694926	-2.036013	-0.279192
C	-1.544217	-1.310735	1.556360
H	-0.485531	0.889366	-0.026402
H	-1.785458	-0.341119	1.989026
H	-2.426165	-1.948907	1.586551
O	-1.668063	-5.010471	-1.159820
H	-1.879765	-5.682456	-0.495205
H	-1.261427	-2.797617	-2.272735
S	-0.180606	-2.099748	2.452242
H	-0.752127	-2.105865	3.660089
C	1.227344	-0.145999	-0.180221
O	1.933593	0.834248	-0.314354
C	1.866823	-1.527984	-0.235852
H	2.631567	-1.555110	0.541182
H	1.176885	-2.337936	-0.029940
C	2.512072	-1.676913	-1.617814
H	3.402120	-1.043500	-1.653117
H	1.831501	-1.315548	-2.396499
C	2.894899	-3.122742	-1.949765
H	3.499077	-3.579822	-1.167139
N	3.673794	-3.133626	-3.242006
H	2.971383	-3.220140	-3.995062
H	4.216512	-2.278241	-3.361344
C	1.640600	-3.941661	-2.262147
O	1.257827	-4.058739	-3.402196
O	1.049910	-4.401779	-1.184491
H	0.168232	-4.783984	-1.387313
H	4.302810	-3.933637	-3.312746

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	1.435743
N1	C7	1.365138
N1	H2	1.007519
C3	C5	1.520413
C3	H18	1.093117
C3	H4	1.092039
C5	O16	1.370704
C5	O6	1.190620
C7	C8	1.532242
C7	O9	1.210711
C8	C12	1.532631
C8	N10	1.449826
C8	H11	1.087182
N10	C21	1.357783
N10	H13	1.011673
C12	S19	1.812341
C12	H15	1.089040
C12	H14	1.088831
O16	H17	0.968553
S19	H20	1.336251
C21	C23	1.523782
C21	O22	1.215592
C23	C26	1.532431
C23	H24	1.090574
C23	H25	1.083714
C26	C29	1.532047
C26	H28	1.095496
C26	H27	1.092998
C29	C34	1.530188
C29	N31	1.508868
C29	H30	1.089246
N31	H32	1.033421
N31	H38	1.020139
N31	H33	1.020033
C34	O36	1.312237
C34	O35	1.208277
O36	H37	0.982127

Total SCF energy

	Value	Units
Total Energy	-1406.20141236	Eh
Nuclear Repulsion	1927.97640846	Eh
Electronic Energy	-3334.17782082	Eh
One Electron Energy	-5739.27496029	Eh
Two Electron Energy	2405.09713948	Eh
Potential Energy	-2806.81059096	Eh
Kinetic Energy	1400.60917860	Eh
Virial Ratio	2.00399272
Dispersion correction	-0.080766896	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	9.86728	-5.70958	4.15770
y	-2.83064	-0.74487	-3.57551
z	-5.05514	1.57359	-3.48155
μ [Debye]			16.51032

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.20141236	Eh
Final Single Point Energy	-1406.2900822
Nuclear Repulsion	1927.97640846	Eh
Zero point vibrational energy	0.31006783	Eh
Dispersion correction	-0.080766896	Eh


Total enthalpy	-1405.95463865	Eh
Final Gibbs free energy	-1406.02060688	Eh

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