/GSH GSH-H_ct_018_OptFreq

Title:	/GSH GSH-H_ct_018_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303115
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_ct_018_OptFreq
N	-0.834586	-3.432894	1.008958
H	-1.025530	-3.758842	0.075033
C	-0.358504	-4.402772	1.962988
H	-0.568611	-4.044822	2.972191
C	1.143330	-4.657278	1.820731
O	1.797865	-4.259458	0.898863
C	-0.485339	-2.133437	1.188920
C	-0.941572	-1.138346	0.103322
O	0.082716	-1.733263	2.183650
N	0.002254	-0.037732	-0.031599
H	-1.829669	-0.688128	0.557421
C	-1.417291	-1.699762	-1.239302
H	-0.387922	0.891380	0.021824
H	-2.320546	-2.288446	-1.075065
H	-1.678622	-0.856941	-1.876898
O	1.699697	-5.389388	2.794992
H	1.064465	-5.611425	3.483727
H	-0.889187	-5.345399	1.815429
S	-0.162660	-2.707594	-2.083014
H	-0.744772	-2.690360	-3.285983
C	1.337560	-0.030297	-0.031073
O	1.925060	1.071882	-0.014883
C	2.154774	-1.297128	-0.021739
H	2.675342	-1.294698	0.940441
H	1.556158	-2.199032	-0.010978
C	3.146913	-1.449170	-1.188340
H	2.602547	-1.755760	-2.080790
H	3.821128	-2.266777	-0.928012
C	3.968950	-0.226496	-1.588484
H	4.868654	-0.544703	-2.120434
N	4.388578	0.572984	-0.393697
H	3.434228	0.915155	0.003066
H	4.896275	0.006281	0.280696
C	3.215403	0.706121	-2.541333
O	2.302954	0.367124	-3.231918
O	3.766462	1.932211	-2.537574
H	3.286191	2.491546	-3.163434
H	4.956331	1.373713	-0.663117

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	1.441350
N1	C7	1.357552
N1	H2	1.007431
C3	C5	1.529874
C3	H18	1.091762
C3	H4	1.091221
C5	O16	1.339669
C5	O6	1.198548
C7	C8	1.541713
C7	O9	1.213389
C8	C12	1.531057
C8	N10	1.456146
C8	H11	1.094358
N10	C21	1.335327
N10	H13	1.009129
C12	S19	1.817051
C12	H14	1.090593
C12	H15	1.088655
O16	H17	0.962900
S19	H20	1.336520
C21	C23	1.507576
C21	O22	1.249086
C23	C26	1.538965
C23	H24	1.093978
C23	H25	1.082538
C26	C29	1.526693
C26	H28	1.091246
C26	H27	1.089403
C29	C34	1.531512
C29	N31	1.497589
C29	H30	1.092563
N31	H32	1.088708
N31	H38	1.017889
N31	H33	1.016717
C34	O36	1.344238
C34	O35	1.193478
O36	H37	0.967066

Total SCF energy

	Value	Units
Total Energy	-1406.22924027	Eh
Nuclear Repulsion	1915.24346460	Eh
Electronic Energy	-3321.47270486	Eh
One Electron Energy	-5715.56282740	Eh
Two Electron Energy	2394.09012254	Eh
Potential Energy	-2806.88012373	Eh
Kinetic Energy	1400.65088346	Eh
Virial Ratio	2.00398269
Dispersion correction	-0.084234190	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.71444	0.19774	0.91219
y	0.37191	0.77370	1.14561
z	-0.24087	-0.00210	-0.24297
μ [Debye]			3.77312

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22924027	Eh
Final Single Point Energy	-1406.3180697
Nuclear Repulsion	1915.2434646	Eh
Zero point vibrational energy	0.31015496	Eh
Dispersion correction	-0.084234190	Eh


Total enthalpy	-1405.98499921	Eh
Final Gibbs free energy	-1406.05049591	Eh

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