/GSH GSH-H_cc_365_OptFreq

Title:	/GSH GSH-H_cc_365_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303148
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_365_OptFreq
N	-2.227911	-2.171961	-1.941235
H	-2.733216	-2.044926	-2.805478
C	-2.160849	-3.505565	-1.392633
H	-1.787081	-3.494740	-0.373078
C	-1.276127	-4.432869	-2.212115
O	-0.353676	-5.089677	-1.770619
C	-1.651534	-1.026005	-1.463201
C	-0.937384	-1.087814	-0.102781
O	-1.755434	0.025775	-2.051474
N	0.004454	-0.001550	0.003927
H	-0.403121	-2.026423	0.019989
C	-2.005380	-0.989466	0.998909
H	-0.365870	0.929358	-0.127324
H	-2.527992	-0.035787	0.918923
H	-2.755347	-1.771826	0.874080
O	-1.634199	-4.469383	-3.484426
H	-1.048443	-5.069542	-3.968401
H	-3.159447	-3.952044	-1.369004
S	-1.349260	-1.201417	2.666788
H	-0.705525	-0.030643	2.735863
C	1.362849	-0.059075	0.067962
O	2.047564	0.934561	0.192105
C	2.026829	-1.430975	0.004539
H	1.506862	-2.093851	-0.689027
H	3.015523	-1.233493	-0.415176
C	2.116978	-2.057941	1.399143
H	2.671034	-1.398940	2.073452
H	1.121807	-2.173936	1.831217
C	2.763906	-3.439919	1.384335
H	2.681201	-3.922738	2.357596
N	4.226281	-3.370814	1.013046
H	4.301344	-3.939984	0.143535
H	4.521708	-2.414422	0.818154
C	2.144018	-4.326683	0.298860
O	2.827642	-4.753280	-0.604464
O	0.857595	-4.480525	0.460116
H	0.431131	-4.881755	-0.351052
H	4.836248	-3.758969	1.729530

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	1.443593
N1	C7	1.368920
N1	H2	1.009152
C3	C5	1.521242
C3	H18	1.094121
C3	H4	1.085961
C5	O16	1.322242
C5	O6	1.215414
C7	C8	1.537717
C7	O9	1.209587
C8	C12	1.537533
C8	N10	1.441671
C8	H11	1.086967
N10	C21	1.361120
N10	H13	1.010424
C12	S19	1.804782
C12	H15	1.090926
C12	H14	1.090424
O16	H17	0.968263
S19	H20	1.337863
C21	C23	1.525451
C21	O22	1.213078
C23	C26	1.531709
C23	H25	1.092097
C23	H24	1.091240
C26	C29	1.525975
C26	H27	1.093596
C26	H28	1.091104
C29	C34	1.532602
C29	N31	1.510355
C29	H30	1.089583
N31	H32	1.041940
N31	H33	1.019777
N31	H38	1.017877
C34	O36	1.305586
C34	O35	1.210504
O36	H37	1.000425

Total SCF energy

	Value	Units
Total Energy	-1406.21795201	Eh
Nuclear Repulsion	1885.69595070	Eh
Electronic Energy	-3291.91390272	Eh
One Electron Energy	-5654.73309253	Eh
Two Electron Energy	2362.81918982	Eh
Potential Energy	-2806.83362712	Eh
Kinetic Energy	1400.61567511	Eh
Virial Ratio	2.00399987
Dispersion correction	-0.080748964	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.06468	-3.15961	2.90507
y	-1.63238	-1.49196	-3.12435
z	5.88475	-4.70097	1.18378
μ [Debye]			11.25369

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.21795201	Eh
Final Single Point Energy	-1406.30438583
Nuclear Repulsion	1885.6959507	Eh
Zero point vibrational energy	0.31037996	Eh
Dispersion correction	-0.080748964	Eh


Total enthalpy	-1405.96985727	Eh
Final Gibbs free energy	-1406.03572029	Eh

Report data

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