/GSH GSH-H_tc_245_OptFreq

Title:	/GSH GSH-H_tc_245_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302604
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_245_OptFreq
N	0.125828	3.500243	-0.426411
H	0.513135	4.044414	-1.183510
C	0.384595	4.023425	0.907731
H	0.499236	5.102744	0.802192
C	1.659891	3.477744	1.534936
O	1.698136	2.884013	2.576422
C	-0.218327	2.273819	-0.853909
C	-0.889891	1.197438	0.022904
O	-0.105738	2.021725	-2.060378
N	-0.110565	-0.032828	-0.041591
H	-1.809204	0.997840	-0.532973
C	-1.297607	1.517531	1.458843
H	-0.600386	-0.871428	-0.300516
H	-1.637269	0.583239	1.906884
H	-0.463778	1.869139	2.063146
O	2.737721	3.780721	0.797398
H	3.503357	3.376863	1.226112
H	-0.441796	3.849925	1.586665
S	-2.746241	2.601244	1.559098
H	-2.384062	3.485644	0.622657
C	1.236002	-0.065138	0.005122
O	1.918377	0.940876	0.115922
C	1.886333	-1.445284	-0.095485
H	2.306289	-1.650660	0.890732
H	1.159193	-2.227386	-0.315627
C	3.032045	-1.433207	-1.112918
H	3.754508	-2.217109	-0.876809
H	3.533130	-0.465250	-1.013323
C	2.573457	-1.617818	-2.570943
H	2.449941	-2.666063	-2.835637
N	3.632721	-1.025133	-3.472797
H	3.519541	-0.004804	-3.432560
H	4.573068	-1.279247	-3.169521
C	1.265007	-0.869583	-2.826443
O	0.204568	-1.408857	-2.683894
O	1.504353	0.398722	-3.106296
H	0.740728	1.007472	-2.819388
H	3.514101	-1.312525	-4.444866

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	1.456233
N1	C7	1.343619
N1	H2	1.009618
C3	C5	1.522345
C3	H4	1.090509
C3	H18	1.083502
C5	O16	1.340699
C5	O6	1.199447
C7	C8	1.542205
C7	O9	1.237657
C8	C12	1.526634
C8	N10	1.457760
C8	H11	1.092692
N10	C21	1.347764
N10	H13	1.005095
C12	S19	1.811912
C12	H14	1.090419
C12	H15	1.088155
O16	H17	0.965969
S19	H20	1.338006
C21	C23	1.529005
C21	O22	1.220646
C23	C26	1.532309
C23	H24	1.091406
C23	H25	1.090357
C26	C29	1.539552
C26	H28	1.094507
C26	H27	1.091880
C29	C34	1.528783
C29	N31	1.512169
C29	H30	1.088180
N31	H32	1.027375
N31	H38	1.020580
N31	H33	1.020197
C34	O36	1.320682
C34	O35	1.198193
O36	H37	1.017849

Total SCF energy

	Value	Units
Total Energy	-1406.20815765	Eh
Nuclear Repulsion	1940.70976522	Eh
Electronic Energy	-3346.91792287	Eh
One Electron Energy	-5766.46936357	Eh
Two Electron Energy	2419.55144070	Eh
Potential Energy	-2806.83050994	Eh
Kinetic Energy	1400.62235228	Eh
Virial Ratio	2.00398809
Dispersion correction	-0.083941589	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	8.94502	-4.77079	4.17423
y	-8.39478	5.52566	-2.86912
z	-4.11251	0.62991	-3.48260
μ [Debye]			15.62420

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.20815765	Eh
Final Single Point Energy	-1406.29831257
Nuclear Repulsion	1940.70976522	Eh
Zero point vibrational energy	0.3110389	Eh
Dispersion correction	-0.083941589	Eh


Total enthalpy	-1405.96401996	Eh
Final Gibbs free energy	-1406.02882434	Eh

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