/GSH GSH-H_tc_304_OptFreq

Title:	/GSH GSH-H_tc_304_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302549
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_304_OptFreq
N	-1.528984	0.784572	1.898252
H	-1.665537	1.190775	2.812769
C	-2.350426	-0.367745	1.598419
H	-1.983961	-0.899086	0.725689
C	-3.824041	-0.055277	1.364783
O	-4.464537	-0.491956	0.446053
C	-1.063649	1.715825	1.006503
C	-0.893410	1.342226	-0.483218
O	-0.728386	2.820395	1.365709
N	-0.121814	0.113226	-0.684703
H	-0.305460	2.174641	-0.869220
C	-2.199881	1.236364	-1.271301
H	-0.563664	-0.668195	-1.140342
H	-1.962793	1.250857	-2.335828
H	-2.726141	0.309949	-1.042047
O	-4.315244	0.734385	2.324543
H	-5.242351	0.919201	2.123027
H	-2.295417	-1.059268	2.442437
S	-3.273722	2.633816	-0.847492
H	-4.354605	2.142377	-1.463186
C	1.160302	0.019642	-0.335779
O	1.742356	0.987759	0.179841
C	1.847601	-1.313711	-0.555548
H	1.666870	-1.917237	0.340293
H	1.365123	-1.840415	-1.380774
C	3.353214	-1.238797	-0.839209
H	3.556087	-0.547592	-1.663098
H	3.678915	-2.224192	-1.172213
C	4.244469	-0.885243	0.357011
H	3.877327	-1.394999	1.250969
N	4.205649	0.578876	0.647913
H	4.776590	1.097110	-0.017510
H	3.158102	0.876440	0.532608
C	5.672976	-1.383143	0.134669
O	5.920168	-2.500125	-0.203364
O	6.583879	-0.425832	0.378579
H	7.467612	-0.796917	0.240522
H	4.561337	0.794928	1.576165

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	1.446548
N1	C7	1.370761
N1	H2	1.009945
C3	C5	1.524389
C3	H18	1.092518
C3	H4	1.085485
C5	O16	1.336408
C5	O6	1.202077
C7	C8	1.545259
C7	O9	1.208927
C8	C12	1.529427
C8	N10	1.465059
C8	H11	1.089769
N10	C21	1.332039
N10	H13	1.006706
C12	S19	1.812628
C12	H14	1.090706
C12	H15	1.089840
O16	H17	0.966588
S19	H20	1.337497
C21	C23	1.516083
C21	O22	1.241733
C23	C26	1.533932
C23	H24	1.095189
C23	H25	1.091421
C26	C29	1.533062
C26	H27	1.094402
C26	H28	1.089943
C29	C34	1.529043
C29	N31	1.493243
C29	H30	1.092614
N31	H33	1.095077
N31	H32	1.018493
N31	H38	1.017273
C34	O36	1.343756
C34	O35	1.192904
O36	H37	0.968374

Total SCF energy

	Value	Units
Total Energy	-1406.22557008	Eh
Nuclear Repulsion	1759.15674834	Eh
Electronic Energy	-3165.38231842	Eh
One Electron Energy	-5403.00612236	Eh
Two Electron Energy	2237.62380394	Eh
Potential Energy	-2806.85103318	Eh
Kinetic Energy	1400.62546310	Eh
Virial Ratio	2.00399829
Dispersion correction	-0.078761802	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	7.36622	-3.20837	4.15785
y	-6.73283	4.95688	-1.77595
z	-3.58937	3.43474	-0.15463
μ [Debye]			11.49883

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22557008	Eh
Final Single Point Energy	-1406.30899596
Nuclear Repulsion	1759.15674834	Eh
Zero point vibrational energy	0.30933589	Eh
Dispersion correction	-0.078761802	Eh


Total enthalpy	-1405.97469269	Eh
Final Gibbs free energy	-1406.04171879	Eh

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