/GSH GSH-H_cc_067_OptFreq

Title:	/GSH GSH-H_cc_067_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303438
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_067_OptFreq
N	-1.285851	-1.070376	-2.441628
H	-1.929362	-1.127528	-3.219366
C	0.110435	-1.172135	-2.769248
H	0.656440	-0.244358	-2.574721
C	0.270913	-1.477075	-4.240766
O	-0.619235	-1.577451	-5.033504
C	-1.863148	-1.111198	-1.209450
C	-0.933925	-1.082457	0.025520
O	-3.067158	-1.180825	-1.079107
N	0.004945	0.023919	-0.036652
H	-0.379913	-2.023100	0.023688
C	-1.761493	-1.024344	1.312180
H	-0.417034	0.940367	0.053404
H	-2.509134	-1.813599	1.310851
H	-1.097088	-1.176212	2.163843
O	1.578131	-1.612322	-4.559955
H	1.617167	-1.772990	-5.512652
H	0.607546	-1.978920	-2.224841
S	-2.560830	0.573530	1.591805
H	-3.522729	0.410801	0.677150
C	1.355407	0.035522	-0.016060
O	1.992401	1.075720	-0.042926
C	2.119465	-1.288248	0.029187
H	2.403110	-1.452875	1.073475
H	1.537019	-2.145840	-0.288618
C	3.369742	-1.129276	-0.834193
H	3.894559	-0.236763	-0.483255
H	3.085938	-0.947884	-1.875601
C	4.301739	-2.331880	-0.774299
H	4.445401	-2.673192	0.254249
N	5.673306	-1.917483	-1.269832
H	5.601687	-1.477988	-2.190046
H	6.088992	-1.236269	-0.632875
C	3.810307	-3.526624	-1.592412
O	2.668937	-3.864599	-1.636419
O	4.827716	-4.141615	-2.223267
H	4.487167	-4.911847	-2.702422
H	6.294816	-2.723845	-1.362591

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	1.437812
N1	C7	1.361323
N1	H2	1.011063
C3	C5	1.511326
C3	H4	1.093953
C3	H18	1.092886
C5	O16	1.352402
C5	O6	1.196191
C7	C8	1.545779
C7	O9	1.213045
C8	C12	1.530928
C8	N10	1.452381
C8	H11	1.091669
N10	C21	1.350669
N10	H13	1.012943
C12	S19	1.808406
C12	H15	1.090792
C12	H14	1.087149
O16	H17	0.966938
S19	H20	1.337282
C21	C23	1.529117
C21	O22	1.220039
C23	C26	1.527707
C23	H24	1.094575
C23	H25	1.084300
C26	C29	1.522650
C26	H28	1.094522
C26	H27	1.093238
C29	C34	1.529126
C29	N31	1.516072
C29	H30	1.093181
N31	H38	1.022301
N31	H32	1.022291
N31	H33	1.021059
C34	O36	1.345850
C34	O35	1.191171
O36	H37	0.968927

Total SCF energy

	Value	Units
Total Energy	-1406.19875343	Eh
Nuclear Repulsion	1809.31963719	Eh
Electronic Energy	-3215.51839062	Eh
One Electron Energy	-5503.44930565	Eh
Two Electron Energy	2287.93091503	Eh
Potential Energy	-2806.79709326	Eh
Kinetic Energy	1400.59833983	Eh
Virial Ratio	2.00399859
Dispersion correction	-0.078708273	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	14.96429	-6.31648	8.64781
y	-3.13080	0.42866	-2.70213
z	3.82524	-4.37324	-0.54800
μ [Debye]			23.07113

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.19875343	Eh
Final Single Point Energy	-1406.28177662
Nuclear Repulsion	1809.31963719	Eh
Zero point vibrational energy	0.30987789	Eh
Dispersion correction	-0.078708273	Eh


Total enthalpy	-1405.94700239	Eh
Final Gibbs free energy	-1406.01441247	Eh

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