/GSH GSH-H_tc_080_OptFreq

Title:	/GSH GSH-H_tc_080_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302762
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_080_OptFreq
N	-0.133006	3.170648	0.676900
H	0.212379	4.112261	0.553730
C	-0.248384	2.683436	2.039712
H	-1.086947	3.140726	2.564264
C	1.010118	2.951421	2.874584
O	0.950464	3.277830	4.020258
C	-0.227040	2.485337	-0.481455
C	-0.896928	1.098749	-0.512965
O	0.120709	2.992601	-1.540426
N	-0.038902	-0.007519	-0.038238
H	-1.049295	0.934711	-1.579936
C	-2.271326	1.042193	0.159691
H	-0.472836	-0.914554	-0.120223
H	-2.712960	0.064139	-0.044998
H	-2.225636	1.149417	1.240077
O	2.179128	2.764320	2.239092
H	2.030738	2.405498	1.352374
H	-0.391803	1.603869	2.031985
S	-3.429781	2.230215	-0.549238
H	-2.906699	3.323726	0.016956
C	1.295327	-0.002616	-0.037947
O	1.959536	1.049152	-0.008552
C	2.041636	-1.314347	-0.140545
H	2.858333	-1.261982	0.581532
H	1.418075	-2.163398	0.139470
C	2.594561	-1.563983	-1.570263
H	1.829483	-2.046085	-2.177214
H	3.428283	-2.264883	-1.497486
C	3.027377	-0.339967	-2.382155
H	3.528826	-0.671177	-3.293707
N	3.989966	0.532622	-1.625398
H	3.463384	0.869670	-0.781393
H	4.833878	0.031095	-1.355685
C	1.816905	0.516775	-2.789469
O	0.741462	0.018842	-2.970817
O	2.115542	1.803486	-2.878060
H	1.293314	2.336540	-2.749849
H	4.240120	1.351615	-2.180147

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	1.451876
N1	C7	1.349177
N1	H2	1.010493
C3	C5	1.533837
C3	H4	1.089705
C3	H18	1.089079
C5	O16	1.343667
C5	O6	1.192757
C7	C8	1.540250
C7	O9	1.224608
C8	C12	1.531220
C8	N10	1.478311
C8	H11	1.090207
N10	C21	1.334238
N10	H13	1.008827
C12	S19	1.804437
C12	H14	1.092487
C12	H15	1.086655
O16	H17	0.968009
S19	H20	1.337893
C21	C23	1.512660
C21	O22	1.244288
C23	C26	1.553106
C23	H24	1.091390
C23	H25	1.090011
C26	C29	1.531246
C26	H28	1.091627
C26	H27	1.089108
C29	C34	1.537906
C29	N31	1.503553
C29	H30	1.091823
N31	H32	1.050350
N31	H38	1.020330
N31	H33	1.018068
C34	O36	1.323880
C34	O35	1.198917
O36	H37	0.988253

Total SCF energy

	Value	Units
Total Energy	-1406.21089787	Eh
Nuclear Repulsion	1957.67473070	Eh
Electronic Energy	-3363.88562857	Eh
One Electron Energy	-5797.67280202	Eh
Two Electron Energy	2433.78717345	Eh
Potential Energy	-2806.84124338	Eh
Kinetic Energy	1400.63034551	Eh
Virial Ratio	2.00398431
Dispersion correction	-0.085904737	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	7.01130	-3.73674	3.27456
y	-11.53023	8.24122	-3.28901
z	-1.84186	-0.08930	-1.93116
μ [Debye]			12.77735

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.21089787	Eh
Final Single Point Energy	-1406.30321297
Nuclear Repulsion	1957.6747307	Eh
Zero point vibrational energy	0.31145661	Eh
Dispersion correction	-0.085904737	Eh


Total enthalpy	-1405.96813519	Eh
Final Gibbs free energy	-1406.03236057	Eh

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