/GSH GSH-H_tc_337_OptFreq

Title:	/GSH GSH-H_tc_337_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302516
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_337_OptFreq
N	-2.769458	0.327597	1.582517
H	-3.145908	0.324612	2.517062
C	-3.623775	-0.200963	0.554037
H	-4.598829	-0.414074	0.993638
C	-3.138775	-1.487554	-0.087148
O	-2.046215	-1.986278	0.039828
C	-1.650122	1.113765	1.508047
C	-0.802256	1.200617	0.226030
O	-1.231924	1.661210	2.506867
N	0.025379	0.004289	0.168970
H	-0.127629	2.029947	0.430986
C	-1.483875	1.473744	-1.112945
H	-0.446193	-0.885316	0.267647
H	-0.708968	1.706246	-1.843300
H	-2.018475	0.601539	-1.488309
O	-4.093965	-2.013184	-0.858770
H	-3.750489	-2.820142	-1.264519
H	-3.820319	0.523917	-0.238652
S	-2.694674	2.813050	-1.029460
H	-1.907035	3.701326	-0.411187
C	1.367507	0.066270	0.094091
O	2.005973	1.093457	-0.061251
C	2.074786	-1.282607	0.266190
H	2.096729	-1.487654	1.340844
H	1.499965	-2.084916	-0.196754
C	3.490806	-1.183543	-0.291412
H	3.829003	-0.160447	-0.097408
H	3.491604	-1.327316	-1.376283
C	4.480715	-2.153406	0.351101
H	4.465662	-2.065500	1.437264
N	5.872473	-1.827803	-0.137650
H	6.062138	-2.474418	-0.921416
H	5.937538	-0.858850	-0.450109
C	4.265531	-3.602210	-0.077764
O	4.975095	-4.122710	-0.901946
O	3.234948	-4.160127	0.528577
H	3.120372	-5.066518	0.204790
H	6.584301	-1.990127	0.574334

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	1.437708
N1	C7	1.369861
N1	H2	1.007521
C3	C5	1.517122
C3	H18	1.091987
C3	H4	1.090594
C5	O16	1.335693
C5	O6	1.207699
C7	C8	1.539476
C7	O9	1.213354
C8	C12	1.527107
C8	N10	1.455828
C8	H11	1.088539
N10	C21	1.345643
N10	H13	1.011689
C12	S19	1.807414
C12	H14	1.089934
C12	H15	1.089696
O16	H17	0.966328
S19	H20	1.338533
C21	C23	1.532753
C21	O22	1.219378
C23	C26	1.525073
C23	H24	1.094261
C23	H25	1.090154
C26	C29	1.527540
C26	H27	1.094870
C26	H28	1.094357
C29	C34	1.526192
C29	N31	1.510591
C29	H30	1.089818
N31	H32	1.033621
N31	H33	1.020164
N31	H38	1.019789
C34	O36	1.319478
C34	O35	1.205685
O36	H37	0.969283

Total SCF energy

	Value	Units
Total Energy	-1406.21290593	Eh
Nuclear Repulsion	1758.04795536	Eh
Electronic Energy	-3164.26086129	Eh
One Electron Energy	-5402.32874178	Eh
Two Electron Energy	2238.06788050	Eh
Potential Energy	-2806.82785988	Eh
Kinetic Energy	1400.61495395	Eh
Virial Ratio	2.00399678
Dispersion correction	-0.076533641	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	11.30588	-5.32152	5.98436
y	-2.90396	-1.03260	-3.93655
z	-1.87915	1.25759	-0.62156
μ [Debye]			18.27539

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.21290593	Eh
Final Single Point Energy	-1406.29444102
Nuclear Repulsion	1758.04795536	Eh
Zero point vibrational energy	0.30989471	Eh
Dispersion correction	-0.076533641	Eh


Total enthalpy	-1405.95910211	Eh
Final Gibbs free energy	-1406.02664183	Eh

Report data

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