/GSH GSH-H_tc_219_OptFreq

Title:	/GSH GSH-H_tc_219_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302630
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_219_OptFreq
N	-1.229489	1.893082	2.147950
H	-1.918754	2.052758	2.866495
C	0.156266	2.042751	2.492689
H	0.780449	2.143988	1.608084
C	0.734697	0.918593	3.334362
O	1.921869	0.665181	3.393251
C	-1.770009	1.490274	0.961089
C	-0.812740	1.176842	-0.205231
O	-2.971303	1.408647	0.823577
N	0.009950	0.006693	0.084936
H	-0.136110	2.020678	-0.347915
C	-1.597811	0.947354	-1.500787
H	-0.483524	-0.871561	-0.021268
H	-2.319358	1.748197	-1.642072
H	-0.900925	0.961232	-2.339619
O	-0.175470	0.264259	4.040934
H	0.267637	-0.387578	4.601959
H	0.297377	2.956217	3.080008
S	-2.434993	-0.654551	-1.588948
H	-3.394573	-0.365465	-0.703248
C	1.345947	0.001832	0.056667
O	2.002673	1.055647	0.009534
C	2.020985	-1.354465	0.074150
H	1.268110	-2.143024	0.099174
H	2.545775	-1.454005	-0.879042
C	2.996228	-1.603308	1.234964
H	3.298750	-2.648961	1.178402
H	2.493396	-1.468280	2.193626
C	4.296220	-0.798456	1.258530
H	4.925500	-1.186818	2.063538
N	4.059298	0.648052	1.543667
H	3.381356	1.004797	0.812957
H	3.561678	0.765588	2.435474
C	5.106231	-0.958085	-0.026020
O	5.083016	-1.943668	-0.699768
O	5.868369	0.122212	-0.265491
H	6.395371	-0.038364	-1.061333
H	4.926265	1.179424	1.529847

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	1.435814
N1	C7	1.364938
N1	H2	1.008409
C3	C5	1.518791
C3	H18	1.095115
C3	H4	1.087373
C5	O16	1.325066
C5	O6	1.215345
C7	C8	1.541073
C7	O9	1.211891
C8	C12	1.532144
C8	N10	1.459543
C8	H11	1.090984
N10	C21	1.336305
N10	H13	1.012979
C12	S19	1.809626
C12	H15	1.090634
C12	H14	1.087171
O16	H17	0.967463
S19	H20	1.337471
C21	C23	1.515099
C21	O22	1.242593
C23	C26	1.536395
C23	H25	1.092652
C23	H24	1.090538
C26	C29	1.529157
C26	H28	1.090920
C26	H27	1.090004
C29	C34	1.526980
C29	N31	1.493258
C29	H30	1.093095
N31	H32	1.058683
N31	H33	1.027988
N31	H38	1.016946
C34	O36	1.343593
C34	O35	1.194089
O36	H37	0.967926

Total SCF energy

	Value	Units
Total Energy	-1406.25067912	Eh
Nuclear Repulsion	1873.72955896	Eh
Electronic Energy	-3279.98023808	Eh
One Electron Energy	-5630.96325421	Eh
Two Electron Energy	2350.98301612	Eh
Potential Energy	-2806.91167540	Eh
Kinetic Energy	1400.66099628	Eh
Virial Ratio	2.00399075
Dispersion correction	-0.081752123	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.85530	-2.53242	3.32288
y	0.40023	-0.00693	0.39330
z	2.22452	-0.39752	1.82699
μ [Debye]			9.69025

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25067912	Eh
Final Single Point Energy	-1406.33746056
Nuclear Repulsion	1873.72955896	Eh
Zero point vibrational energy	0.31162921	Eh
Dispersion correction	-0.081752123	Eh


Total enthalpy	-1406.00246132	Eh
Final Gibbs free energy	-1406.06737772	Eh

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