/GSH GSH-H_tc_105_OptFreq

Title:	/GSH GSH-H_tc_105_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302738
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_105_OptFreq
N	-0.690395	0.767917	-2.766023
H	-0.649981	1.223645	-3.663821
C	-0.549649	-0.666569	-2.762484
H	-0.590880	-0.996886	-3.803142
C	-1.658223	-1.431196	-2.052605
O	-1.463738	-2.259562	-1.173628
C	-0.685602	1.679783	-1.731427
C	-0.850999	1.161801	-0.288146
O	-0.666415	2.862000	-1.971554
N	-0.015275	0.012816	0.022418
H	-1.881450	0.791769	-0.237409
C	-0.725274	2.312088	0.706215
H	-0.485425	-0.867326	-0.032182
H	0.313310	2.611894	0.813938
H	-1.277760	3.165291	0.322576
O	-2.863073	-1.133168	-2.493968
H	-3.524237	-1.665540	-2.028520
H	0.401690	-1.003906	-2.356510
S	-1.414751	1.913862	2.340910
H	-0.261696	1.760811	2.998402
C	1.349292	-0.014126	-0.056156
O	2.026908	0.980332	-0.168328
C	1.952486	-1.425056	-0.048322
H	1.402652	-2.052274	-0.759049
H	2.958443	-1.310954	-0.449723
C	2.080918	-2.145621	1.300585
H	2.648534	-1.530201	1.999460
H	2.661268	-3.058419	1.143209
C	0.791503	-2.513124	2.036615
H	1.043221	-3.159909	2.879713
N	-0.167517	-3.314758	1.183467
H	-0.419506	-2.867435	0.286516
H	0.224854	-4.231509	0.970297
C	0.100981	-1.285984	2.630841
O	0.733517	-0.484074	3.249864
O	-1.211847	-1.258181	2.395243
H	-1.527257	-0.330729	2.550074
H	-1.048845	-3.443561	1.683629

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	1.441379
N1	C7	1.379098
N1	H2	1.007652
C3	C5	1.522340
C3	H4	1.092602
C3	H18	1.087960
C5	O16	1.317302
C5	O6	1.223362
C7	C8	1.542310
C7	O9	1.206510
C8	C12	1.525687
C8	N10	1.454322
C8	H11	1.096051
N10	C21	1.367093
N10	H13	0.999336
C12	S19	1.818293
C12	H15	1.086451
C12	H14	1.086345
O16	H17	0.968091
S19	H20	1.336135
C21	C23	1.534480
C21	O22	1.208591
C23	C26	1.534685
C23	H24	1.095834
C23	H25	1.089078
C26	C29	1.529506
C26	H28	1.093057
C26	H27	1.090576
C29	C34	1.528332
C29	N31	1.513340
C29	H30	1.092020
N31	H32	1.033498
N31	H38	1.021514
N31	H33	1.019720
C34	O36	1.334090
C34	O35	1.194299
O36	H37	0.991778

Total SCF energy

	Value	Units
Total Energy	-1406.20130283	Eh
Nuclear Repulsion	1974.66390563	Eh
Electronic Energy	-3380.86520846	Eh
One Electron Energy	-5832.03660714	Eh
Two Electron Energy	2451.17139868	Eh
Potential Energy	-2806.82908929	Eh
Kinetic Energy	1400.62778646	Eh
Virial Ratio	2.00397930
Dispersion correction	-0.086616581	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.98101	-5.67371	-0.69271
y	-12.48917	6.66486	-5.82430
z	-0.64188	0.54863	-0.09325
μ [Debye]			14.91043

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.20130283	Eh
Final Single Point Energy	-1406.29348158
Nuclear Repulsion	1974.66390563	Eh
Zero point vibrational energy	0.3112011	Eh
Dispersion correction	-0.086616581	Eh


Total enthalpy	-1405.95814413	Eh
Final Gibbs free energy	-1406.02295203	Eh

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