/GSH GSH-H_cc_330_OptFreq

Title:	/GSH GSH-H_cc_330_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303180
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_330_OptFreq
N	-2.047494	-1.530626	2.271049
H	-1.950404	-1.967846	3.174387
C	-3.343593	-1.003519	1.924373
H	-3.917930	-0.861706	2.839366
C	-4.140426	-1.899193	0.986626
O	-3.684730	-2.822708	0.368672
C	-0.941791	-1.653941	1.498583
C	-0.969985	-1.116623	0.057865
O	0.084747	-2.150903	1.923568
N	0.020537	-0.039675	-0.063952
H	-1.916021	-0.632049	-0.174299
C	-0.813418	-2.276151	-0.928516
H	-0.356372	0.896720	-0.057068
H	-0.050092	-2.975050	-0.597501
H	-1.761573	-2.806613	-0.948445
O	-5.412348	-1.494636	0.917583
H	-5.882859	-2.068325	0.297347
H	-3.274425	-0.015179	1.462616
S	-0.432138	-1.615097	-2.573578
H	-0.855056	-2.684244	-3.256052
C	1.355654	-0.037455	-0.020940
O	1.944632	1.063971	0.024385
C	2.188883	-1.296360	-0.040249
H	2.761366	-1.278551	0.891556
H	1.582112	-2.188534	0.024987
C	3.118931	-1.411501	-1.263490
H	2.524627	-1.633004	-2.150340
H	3.773742	-2.267292	-1.090725
C	3.980182	-0.194588	-1.611158
H	4.878672	-0.519164	-2.141274
N	4.406484	0.554253	-0.386124
H	3.458475	0.894791	0.024120
H	4.908511	-0.040466	0.267869
C	3.273717	0.791565	-2.546740
O	2.393321	0.494061	-3.293268
O	3.833006	2.012131	-2.458177
H	3.387762	2.602804	-3.081256
H	4.983136	1.357494	-0.628441

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	1.441492
N1	C7	1.354433
N1	H2	1.008269
C3	C5	1.522020
C3	H18	1.093078
C3	H4	1.089581
C5	O16	1.336495
C5	O6	1.201002
C7	C8	1.537912
C7	O9	1.217113
C8	C12	1.530348
C8	N10	1.468261
C8	H11	1.087978
N10	C21	1.335812
N10	H13	1.009427
C12	S19	1.813449
C12	H15	1.086639
C12	H14	1.086599
O16	H17	0.967053
S19	H20	1.337051
C21	C23	1.509796
C21	O22	1.249835
C23	C26	1.540962
C23	H24	1.093762
C23	H25	1.080926
C26	C29	1.530851
C26	H28	1.091331
C26	H27	1.090304
C29	C34	1.531961
C29	N31	1.497733
C29	H30	1.092546
N31	H32	1.087652
N31	H38	1.018058
N31	H33	1.016577
C34	O36	1.345522
C34	O35	1.192019
O36	H37	0.967142

Total SCF energy

	Value	Units
Total Energy	-1406.22990837	Eh
Nuclear Repulsion	1855.08129820	Eh
Electronic Energy	-3261.31120657	Eh
One Electron Energy	-5595.48386404	Eh
Two Electron Energy	2334.17265747	Eh
Potential Energy	-2806.86870173	Eh
Kinetic Energy	1400.63879336	Eh
Virial Ratio	2.00399183
Dispersion correction	-0.081862244	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	8.08372	-5.49355	2.59017
y	-1.43406	2.71518	1.28113
z	2.14360	-1.66722	0.47638
μ [Debye]			7.44413

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22990837	Eh
Final Single Point Energy	-1406.31606371
Nuclear Repulsion	1855.0812982	Eh
Zero point vibrational energy	0.31043852	Eh
Dispersion correction	-0.081862244	Eh


Total enthalpy	-1405.98266873	Eh
Final Gibbs free energy	-1406.04873999	Eh

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