/GSH GSH-H_tt_222_OptFreq

Title:	/GSH GSH-H_tt_222_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302260
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_tt_222_OptFreq
N	-2.024808	2.103225	1.984412
H	-2.557307	2.642611	1.316258
C	-2.381085	2.318928	3.368971
H	-2.665637	1.382131	3.852155
C	-3.550624	3.280590	3.399957
O	-4.048049	3.754396	2.412166
C	-1.132497	1.194108	1.600795
C	-0.949803	1.051933	0.073427
O	-0.503750	0.506554	2.409211
N	0.059031	0.063844	-0.221049
H	-0.609996	2.019440	-0.302430
C	-2.257879	0.675785	-0.626690
H	-0.265979	-0.880809	-0.359534
H	-3.007288	1.450799	-0.475740
H	-2.066767	0.586672	-1.694715
O	-3.944723	3.529642	4.647545
H	-4.689355	4.146253	4.616020
H	-1.552596	2.744815	3.939437
S	-2.856577	-0.911532	0.029382
H	-3.646124	-1.221424	-1.003388
C	1.353477	0.281500	0.074772
O	1.768470	1.383750	0.424504
C	2.274885	-0.921401	-0.016011
H	1.699953	-1.849787	0.016257
H	2.772794	-0.884952	-0.987922
C	3.338678	-0.914068	1.083473
H	3.985824	-0.040574	0.973343
H	3.966750	-1.796759	0.969785
C	2.764869	-0.936786	2.504190
H	1.985074	-1.698021	2.586342
N	2.163800	0.375684	2.897624
H	2.503242	0.608811	3.837080
H	2.432849	1.100733	2.220719
C	3.817723	-1.247697	3.566297
O	4.013265	-0.528937	4.511396
O	4.446057	-2.390043	3.324773
H	5.084829	-2.554502	4.033539
H	1.122506	0.363185	2.851923

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	1.445844
N1	C7	1.330366
N1	H2	1.010407
C3	C5	1.514455
C3	H18	1.092339
C3	H4	1.091799
C5	O16	1.331847
C5	O6	1.203185
C7	C8	1.544812
C7	O9	1.233527
C8	C12	1.530593
C8	N10	1.442492
C8	H11	1.092157
N10	C21	1.345539
N10	H13	1.008553
C12	S19	1.818913
C12	H15	1.088642
C12	H14	1.088598
O16	H17	0.967305
S19	H20	1.336425
C21	C23	1.517961
C21	O22	1.228612
C23	C26	1.529894
C23	H25	1.092636
C23	H24	1.092469
C26	C29	1.532387
C26	H27	1.092666
C26	H28	1.089285
C29	C34	1.527494
C29	N31	1.496212
C29	H30	1.092844
N31	H38	1.042371
N31	H33	1.027757
N31	H32	1.025742
C34	O36	1.325931
C34	O35	1.203356
O36	H37	0.968207

Total SCF energy

	Value	Units
Total Energy	-1406.26379652	Eh
Nuclear Repulsion	1802.10109683	Eh
Electronic Energy	-3208.36489334	Eh
One Electron Energy	-5488.39065793	Eh
Two Electron Energy	2280.02576459	Eh
Potential Energy	-2806.93951735	Eh
Kinetic Energy	1400.67572083	Eh
Virial Ratio	2.00398956
Dispersion correction	-0.078781423	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.27136	-3.96457	1.30679
y	-3.48451	2.42036	-1.06415
z	-5.60005	5.57132	-0.02873
μ [Debye]			4.28423

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.26379652	Eh
Final Single Point Energy	-1406.34810643
Nuclear Repulsion	1802.10109683	Eh
Zero point vibrational energy	0.31056558	Eh
Dispersion correction	-0.078781423	Eh


Total enthalpy	-1406.01299818	Eh
Final Gibbs free energy	-1406.07895316	Eh

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