/GSH GSH-H_cc_066_OptFreq

Title:	/GSH GSH-H_cc_066_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303439
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_066_OptFreq
N	-0.992248	-1.246837	-2.311853
H	-1.076024	-1.917105	-3.062593
C	-1.273423	0.133096	-2.630981
H	-0.815991	0.800139	-1.903853
C	-2.767135	0.412561	-2.713527
O	-3.625653	-0.385391	-2.452959
C	-0.764849	-1.808730	-1.122188
C	-0.663501	-0.971881	0.160320
O	-0.586352	-3.034228	-1.051242
N	0.393491	0.022307	0.112000
H	-0.454413	-1.715292	0.929942
C	-1.992085	-0.326368	0.568668
H	0.154722	0.969289	0.368406
H	-1.843239	0.149496	1.539501
H	-2.306055	0.451963	-0.123985
O	-2.985732	1.668731	-3.107854
H	-3.940690	1.815386	-3.159172
H	-0.822840	0.377740	-3.594081
S	-3.315365	-1.530513	0.794295
H	-3.659956	-1.623793	-0.496248
C	1.748918	-0.230482	0.191091
O	2.538062	0.660643	0.395524
C	2.200339	-1.673677	0.012019
H	1.609462	-2.172573	-0.754275
H	3.228949	-1.629358	-0.343224
C	2.153908	-2.445456	1.340969
H	1.284194	-2.174453	1.945945
H	3.028763	-2.182308	1.935623
C	2.151731	-3.963909	1.144090
H	2.901843	-4.254054	0.407813
N	0.813853	-4.457580	0.684984
H	0.902231	-5.340612	0.184524
H	0.262921	-4.664298	1.526028
C	2.422226	-4.677000	2.466419
O	1.551073	-5.233083	3.082429
O	3.690260	-4.569021	2.833295
H	3.814649	-5.001908	3.690822
H	0.267845	-3.792615	0.050392

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	1.443993
N1	C7	1.335192
N1	H2	1.009895
C3	C5	1.521871
C3	H18	1.091072
C3	H4	1.087615
C5	O16	1.334632
C5	O6	1.200698
C7	C8	1.534736
C7	O9	1.240460
C8	C12	1.532505
C8	N10	1.451887
C8	H11	1.090273
N10	C21	1.381065
N10	H13	1.009718
C12	S19	1.803314
C12	H14	1.091384
C12	H15	1.088184
O16	H17	0.967515
S19	H20	1.339009
C21	C23	1.522715
C21	O22	1.207744
C23	C26	1.537500
C23	H25	1.089128
C23	H24	1.088687
C26	C29	1.531165
C26	H27	1.093545
C26	H28	1.090060
C29	C34	1.526506
C29	N31	1.498134
C29	H30	1.090393
N31	H38	1.069117
N31	H33	1.026457
N31	H32	1.018831
C34	O36	1.324450
C34	O35	1.203164
O36	H37	0.968616

Total SCF energy

	Value	Units
Total Energy	-1406.21861685	Eh
Nuclear Repulsion	1877.23227525	Eh
Electronic Energy	-3283.45089209	Eh
One Electron Energy	-5637.11526891	Eh
Two Electron Energy	2353.66437682	Eh
Potential Energy	-2806.85834351	Eh
Kinetic Energy	1400.63972666	Eh
Virial Ratio	2.00398310
Dispersion correction	-0.081324114	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.38949	-4.14891	1.24058
y	-1.36763	-0.48558	-1.85321
z	-0.37705	0.08501	-0.29204
μ [Debye]			5.71690

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.21861685	Eh
Final Single Point Energy	-1406.31489537
Nuclear Repulsion	1877.23227525	Eh
Zero point vibrational energy	0.31068464	Eh
Dispersion correction	-0.081324114	Eh


Total enthalpy	-1405.97197164	Eh
Final Gibbs free energy	-1406.0376544	Eh

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