/GSH GSH-H_tc_291_OptFreq

Title:	/GSH GSH-H_tc_291_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302562
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_291_OptFreq
N	-1.288081	1.911534	2.618029
H	-1.699260	1.666735	3.505374
C	-0.276202	2.934615	2.599693
H	-0.397869	3.626067	1.764591
C	1.139929	2.381694	2.550185
O	1.407798	1.214141	2.785004
C	-1.451691	0.956166	1.660964
C	-0.789849	1.167024	0.290912
O	-2.110662	-0.045930	1.847654
N	0.012331	-0.018513	0.040179
H	-0.109150	2.014305	0.260179
C	-1.879965	1.353962	-0.761939
H	-0.465422	-0.899878	0.150013
H	-2.530216	0.479742	-0.767575
H	-2.475379	2.229817	-0.501937
O	2.014389	3.302003	2.220751
H	2.896752	2.907897	2.078547
H	-0.364027	3.538526	3.504665
S	-1.087907	1.589670	-2.375351
H	-2.216463	1.752879	-3.073219
C	1.352783	0.006154	-0.016856
O	2.016683	1.037530	-0.052783
C	2.032976	-1.349644	0.019308
H	1.690262	-1.886350	0.910847
H	1.689647	-1.947462	-0.827857
C	3.556413	-1.259111	-0.040236
H	3.865803	-0.877905	-1.012483
H	3.959872	-2.269938	0.043673
C	4.251413	-0.378988	1.011572
H	5.250448	-0.787802	1.187281
N	3.554896	-0.368529	2.339165
H	2.713919	0.274691	2.362561
H	3.267432	-1.305026	2.615699
C	4.474000	1.085230	0.656453
O	4.342419	1.968379	1.474379
O	4.962767	1.237015	-0.555764
H	5.116140	2.177720	-0.724437
H	4.179316	-0.000312	3.056057

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	1.439073
N1	C7	1.362156
N1	H2	1.008155
C3	C5	1.521052
C3	H18	1.091511
C3	H4	1.091011
C5	O16	1.311555
C5	O6	1.220686
C7	C8	1.536079
C7	O9	1.213793
C8	C12	1.527021
C8	N10	1.453223
C8	H11	1.087281
N10	C21	1.341892
N10	H13	1.008522
C12	S19	1.812736
C12	H15	1.090523
C12	H14	1.089550
O16	H17	0.976783
S19	H20	1.336898
C21	C23	1.517287
C21	O22	1.227107
C23	C26	1.527286
C23	H24	1.095604
C23	H25	1.092222
C26	C29	1.537511
C26	H28	1.091600
C26	H27	1.089176
C29	C34	1.523020
C29	N31	1.499249
C29	H30	1.093651
N31	H32	1.059019
N31	H38	1.019519
N31	H33	1.017906
C34	O36	1.315827
C34	O35	1.210896
O36	H37	0.967936

Total SCF energy

	Value	Units
Total Energy	-1406.24140099	Eh
Nuclear Repulsion	1956.26087591	Eh
Electronic Energy	-3362.50227689	Eh
One Electron Energy	-5796.76925325	Eh
Two Electron Energy	2434.26697635	Eh
Potential Energy	-2806.90720721	Eh
Kinetic Energy	1400.66580622	Eh
Virial Ratio	2.00398067
Dispersion correction	-0.083630188	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.58607	0.29768	2.88374
y	-6.67523	5.25036	-1.42487
z	1.31536	0.22440	1.53976
μ [Debye]			9.06431

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24140099	Eh
Final Single Point Energy	-1406.33107294
Nuclear Repulsion	1956.26087591	Eh
Zero point vibrational energy	0.31116951	Eh
Dispersion correction	-0.083630188	Eh


Total enthalpy	-1405.99619612	Eh
Final Gibbs free energy	-1406.06060136	Eh

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