/GSH GSH-H_tc_127_OptFreq

Title:	/GSH GSH-H_tc_127_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302717
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_127_OptFreq
N	-0.328284	1.849706	2.361636
H	-0.188305	2.633447	2.980613
C	-0.751501	0.619360	2.967451
H	-1.336565	0.821903	3.869010
C	0.375288	-0.309640	3.383120
O	1.561738	-0.113121	3.251756
C	-0.484870	2.262324	1.058713
C	-0.738985	1.230876	-0.051604
O	-0.423868	3.432480	0.768361
N	0.001406	-0.013223	0.126273
H	-0.377795	1.735091	-0.950008
C	-2.236825	0.966800	-0.205613
H	-0.485772	-0.874818	-0.075598
H	-2.665692	0.540669	0.701252
H	-2.723690	1.919984	-0.403916
O	-0.120964	-1.415413	3.936694
H	0.605265	-1.970649	4.250369
H	-1.408500	0.046408	2.316753
S	-2.493127	-0.183981	-1.588397
H	-3.749841	-0.521893	-1.283000
C	1.344920	0.009605	0.108601
O	1.954407	1.079762	0.067979
C	2.055842	-1.330484	0.158999
H	1.683071	-1.899494	1.014313
H	1.766519	-1.891133	-0.734212
C	3.580603	-1.220261	0.198105
H	3.928630	-0.560869	-0.600695
H	4.002111	-2.206565	0.005288
C	4.161966	-0.748275	1.536136
H	3.760221	-1.352013	2.350823
N	3.848641	0.684533	1.825602
H	4.733882	1.192670	1.927540
H	3.256839	1.066413	1.044333
C	5.684187	-0.861537	1.564856
O	6.400939	0.089178	1.735786
O	6.091538	-2.112103	1.388874
H	7.059125	-2.135037	1.416925
H	3.273680	0.764972	2.665703

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	1.435227
N1	C7	1.375638
N1	H2	1.008453
C3	C5	1.518379
C3	H4	1.093678
C3	H18	1.087810
C5	O16	1.332458
C5	O6	1.209768
C7	C8	1.536640
C7	O9	1.207183
C8	C12	1.528718
C8	N10	1.458630
C8	H11	1.091705
N10	C21	1.343824
N10	H13	1.010168
C12	S19	1.817162
C12	H14	1.089917
C12	H15	1.088541
O16	H17	0.966482
S19	H20	1.336706
C21	C23	1.517824
C21	O22	1.232218
C23	C26	1.529240
C23	H25	1.093554
C23	H24	1.092837
C26	C29	1.533323
C26	H27	1.092704
C26	H28	1.089790
C29	C34	1.526699
C29	N31	1.494959
C29	H30	1.090694
N31	H33	1.051876
N31	H32	1.025791
N31	H38	1.021186
C34	O36	1.326959
C34	O35	1.202834
O36	H37	0.968265

Total SCF energy

	Value	Units
Total Energy	-1406.24774366	Eh
Nuclear Repulsion	1861.32373788	Eh
Electronic Energy	-3267.57148153	Eh
One Electron Energy	-5606.10167501	Eh
Two Electron Energy	2338.53019348	Eh
Potential Energy	-2806.90802455	Eh
Kinetic Energy	1400.66028089	Eh
Virial Ratio	2.00398916
Dispersion correction	-0.081016399	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.53753	2.62398	1.08645
y	-5.21475	2.64474	-2.57001
z	0.90684	0.74136	1.64820
μ [Debye]			8.23711

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24774366	Eh
Final Single Point Energy	-1406.33353313
Nuclear Repulsion	1861.32373788	Eh
Zero point vibrational energy	0.31031823	Eh
Dispersion correction	-0.081016399	Eh


Total enthalpy	-1405.99865021	Eh
Final Gibbs free energy	-1406.06461014	Eh

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