/GSH GSH-H_tc_057_OptFreq

Title:	/GSH GSH-H_tc_057_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302785
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_057_OptFreq
N	-1.757960	0.998745	2.245576
H	-1.938628	1.536711	3.079621
C	-1.659986	-0.437293	2.395154
H	-0.635390	-0.807435	2.377758
C	-2.449237	-1.205770	1.341899
O	-1.976335	-2.135908	0.739176
C	-1.213159	1.784694	1.252844
C	-0.802536	1.195502	-0.114467
O	-1.112288	2.978428	1.408958
N	0.000345	-0.023593	-0.058802
H	-0.170019	1.980895	-0.522013
C	-1.989299	0.961087	-1.061815
H	-0.473537	-0.917734	-0.093356
H	-1.605138	0.954781	-2.081413
H	-2.454139	-0.003386	-0.869223
O	-3.690043	-0.783876	1.106559
H	-3.849249	0.069168	1.534064
H	-2.086200	-0.699275	3.365930
S	-3.238337	2.262843	-0.866652
H	-4.134530	1.678688	-1.669877
C	1.328461	-0.015485	0.014097
O	1.964869	1.051866	0.100384
C	2.008817	-1.367406	-0.052637
H	1.336895	-2.122565	0.360480
H	2.123905	-1.623230	-1.109512
C	3.359217	-1.474595	0.667318
H	3.624478	-2.531063	0.701212
H	3.267920	-1.143254	1.705419
C	4.555422	-0.756932	0.032795
H	5.469766	-1.107072	0.518381
N	4.477363	0.724562	0.225867
H	3.412162	0.992949	0.141654
H	4.803406	0.990883	1.151621
C	4.722962	-1.106023	-1.444478
O	4.473351	-2.185448	-1.888741
O	5.218052	-0.076078	-2.151410
H	5.355145	-0.359296	-3.066951
H	5.034323	1.215758	-0.471731

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	1.447127
N1	C7	1.378420
N1	H2	1.008801
C3	C5	1.524080
C3	H18	1.092108
C3	H4	1.089543
C5	O16	1.331533
C5	O6	1.205018
C7	C8	1.544441
C7	O9	1.208117
C8	C12	1.536498
C8	N10	1.460791
C8	H11	1.087664
N10	C21	1.330140
N10	H13	1.012544
C12	S19	1.814595
C12	H14	1.089587
C12	H15	1.087831
O16	H17	0.967363
S19	H20	1.337748
C21	C23	1.514935
C21	O22	1.245672
C23	C26	1.534081
C23	H25	1.093470
C23	H24	1.091975
C26	C29	1.532503
C26	H28	1.093515
C26	H27	1.089788
C29	C34	1.527177
C29	N31	1.496060
C29	H30	1.092894
N31	H32	1.101715
N31	H38	1.018882
N31	H33	1.016982
C34	O36	1.343746
C34	O35	1.193664
O36	H37	0.968102

Total SCF energy

	Value	Units
Total Energy	-1406.22136538	Eh
Nuclear Repulsion	1839.14729544	Eh
Electronic Energy	-3245.36866082	Eh
One Electron Energy	-5562.04577159	Eh
Two Electron Energy	2316.67711077	Eh
Potential Energy	-2806.84504308	Eh
Kinetic Energy	1400.62367770	Eh
Virial Ratio	2.00399657
Dispersion correction	-0.080823570	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	9.38695	-4.88991	4.49704
y	-4.43286	3.81690	-0.61596
z	2.75748	-1.97721	0.78026
μ [Debye]			11.70651

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22136538	Eh
Final Single Point Energy	-1406.30780468
Nuclear Repulsion	1839.14729544	Eh
Zero point vibrational energy	0.30982805	Eh
Dispersion correction	-0.080823570	Eh


Total enthalpy	-1405.97436563	Eh
Final Gibbs free energy	-1406.04009325	Eh

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