/GSH GSH-H_cc_303_OptFreq

Title:	/GSH GSH-H_cc_303_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303205
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_303_OptFreq
N	-2.356170	0.656861	1.521705
H	-3.270473	1.080807	1.554108
C	-1.547796	0.784269	2.718658
H	-2.074688	1.459302	3.395825
C	-0.169490	1.391825	2.507661
O	0.846485	0.938677	2.979159
C	-2.294543	-0.335361	0.574587
C	-0.944695	-1.045325	0.338462
O	-3.230616	-0.588606	-0.144750
N	0.034509	0.014026	0.053171
H	-1.123213	-1.636044	-0.560851
C	-0.542191	-1.987508	1.485550
H	-0.345661	0.947385	-0.037706
H	0.108075	-2.776054	1.114073
H	0.001782	-1.444069	2.257998
O	-0.206365	2.494945	1.757211
H	0.697840	2.815269	1.634283
H	-1.428013	-0.160442	3.245675
S	-1.950442	-2.745805	2.329061
H	-2.566961	-3.211130	1.235430
C	1.365315	-0.011649	-0.025209
O	1.997024	1.058400	-0.109958
C	2.135703	-1.316781	-0.051495
H	1.493469	-2.163289	-0.281805
H	2.818113	-1.215394	-0.898817
C	2.934619	-1.622761	1.232164
H	3.681537	-2.384156	0.992774
H	2.285968	-2.055331	1.992071
C	3.612634	-0.415575	1.885273
H	2.857223	0.226747	2.345249
N	4.321428	0.429334	0.878092
H	4.969431	-0.119807	0.315534
H	3.548563	0.851082	0.279104
C	4.630082	-0.797034	2.948657
O	5.752582	-0.366812	2.948095
O	4.115224	-1.627127	3.847692
H	4.785982	-1.820214	4.518962
H	4.878864	1.141841	1.349511

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	1.449965
N1	C7	1.373075
N1	H2	1.008330
C3	C5	1.520977
C3	H4	1.091714
C3	H18	1.088381
C5	O16	1.334694
C5	O6	1.208246
C7	C8	1.543338
C7	O9	1.207399
C8	C12	1.538028
C8	N10	1.470529
C8	H11	1.090679
N10	C21	1.333359
N10	H13	1.011903
C12	S19	1.808230
C12	H15	1.089912
C12	H14	1.087495
O16	H17	0.967112
S19	H20	1.338899
C21	C23	1.515770
C21	O22	1.245489
C23	C26	1.542618
C23	H25	1.092665
C23	H24	1.087236
C26	C29	1.530867
C26	H27	1.093122
C26	H28	1.088726
C29	C34	1.520361
C29	N31	1.493544
C29	H30	1.093070
N31	H33	1.064884
N31	H38	1.020116
N31	H32	1.018791
C34	O36	1.327553
C34	O35	1.202122
O36	H37	0.968402

Total SCF energy

	Value	Units
Total Energy	-1406.21683332	Eh
Nuclear Repulsion	1921.48717554	Eh
Electronic Energy	-3327.70400886	Eh
One Electron Energy	-5725.66154734	Eh
Two Electron Energy	2397.95753848	Eh
Potential Energy	-2806.85715688	Eh
Kinetic Energy	1400.64032356	Eh
Virial Ratio	2.00398140
Dispersion correction	-0.085405726	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.69198	-3.40189	3.29009
y	-3.26869	3.39259	0.12389
z	-3.22510	3.08664	-0.13846
μ [Debye]			8.37607

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.21683332	Eh
Final Single Point Energy	-1406.3089302
Nuclear Repulsion	1921.48717554	Eh
Zero point vibrational energy	0.31146345	Eh
Dispersion correction	-0.085405726	Eh


Total enthalpy	-1405.97290621	Eh
Final Gibbs free energy	-1406.03788605	Eh

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