/GSH GSH-H_tc_367_OptFreq

Title:	/GSH GSH-H_tc_367_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302488
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_367_OptFreq
N	-0.193010	2.901344	-1.166738
H	0.052835	3.867940	-1.315654
C	-0.598883	2.118761	-2.312052
H	-0.316315	1.076090	-2.193700
C	0.050797	2.625180	-3.582892
O	0.544631	1.911890	-4.428540
C	-0.244733	2.532444	0.141669
C	-0.797742	1.128201	0.468034
O	0.032519	3.308006	1.029437
N	0.035809	0.015746	0.005774
H	-1.749314	1.041574	-0.067515
C	-1.092011	0.993847	1.967238
H	-0.401221	-0.889496	0.067774
H	-1.644960	1.867998	2.304048
H	-1.723510	0.117607	2.127633
O	-0.016138	3.944621	-3.698532
H	0.412793	4.211242	-4.524492
H	-1.682795	2.162354	-2.485635
S	0.356886	0.740381	3.011769
H	0.870100	1.962697	2.834841
C	1.377355	0.023819	0.003658
O	2.030989	1.072092	0.014184
C	2.091232	-1.312219	-0.014524
H	2.669114	-1.318118	0.913787
H	1.387413	-2.140774	0.063691
C	3.013128	-1.578943	-1.222987
H	2.433321	-2.008478	-2.038701
H	3.734862	-2.342304	-0.925361
C	3.772618	-0.401759	-1.835765
H	4.565477	-0.796213	-2.476041
N	4.405320	0.489275	-0.814979
H	3.584039	0.842402	-0.228611
H	5.112518	0.020314	-0.256061
C	2.954736	0.551206	-2.717275
O	3.274940	1.708046	-2.826994
O	1.949082	-0.046699	-3.319915
H	1.444357	0.611884	-3.866912
H	4.802621	1.301588	-1.292304

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	1.445307
N1	C7	1.360401
N1	H2	1.008426
C3	C5	1.514457
C3	H18	1.098588
C3	H4	1.086745
C5	O16	1.326189
C5	O6	1.211518
C7	C8	1.544096
C7	O9	1.210990
C8	C12	1.533707
C8	N10	1.464939
C8	H11	1.095357
N10	C21	1.341572
N10	H13	1.007126
C12	S19	1.804049
C12	H15	1.091931
C12	H14	1.087811
O16	H17	0.968131
S19	H20	1.337441
C21	C23	1.514909
C21	O22	1.235405
C23	C26	1.543184
C23	H24	1.093501
C23	H25	1.089946
C26	C29	1.529079
C26	H28	1.091880
C26	H27	1.089066
C29	C34	1.534318
C29	N31	1.495412
C29	H30	1.092782
N31	H32	1.069125
N31	H38	1.022516
N31	H33	1.016092
C34	O36	1.316057
C34	O35	1.205341
O36	H37	0.993823

Total SCF energy

	Value	Units
Total Energy	-1406.23518792	Eh
Nuclear Repulsion	1952.81049358	Eh
Electronic Energy	-3359.04568151	Eh
One Electron Energy	-5789.72804957	Eh
Two Electron Energy	2430.68236806	Eh
Potential Energy	-2806.88672722	Eh
Kinetic Energy	1400.65153930	Eh
Virial Ratio	2.00398647
Dispersion correction	-0.084085403	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.17872	-1.35253	1.82619
y	-10.18138	7.91612	-2.26526
z	1.78655	-2.87781	-1.09126
μ [Debye]			7.89891

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23518792	Eh
Final Single Point Energy	-1406.32447529
Nuclear Repulsion	1952.81049358	Eh
Zero point vibrational energy	0.31100142	Eh
Dispersion correction	-0.084085403	Eh


Total enthalpy	-1405.99073675	Eh
Final Gibbs free energy	-1406.05530893	Eh

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