/GSH GSH-H_cc_082_OptFreq

Title:	/GSH GSH-H_cc_082_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303423
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_cc_082_OptFreq
N	-3.418586	-1.026795	0.096789
H	-4.273832	-0.530622	0.298276
C	-3.539856	-2.392747	-0.341543
H	-4.355063	-2.473054	-1.062379
C	-3.811376	-3.371461	0.794427
O	-3.744694	-3.107121	1.962814
C	-2.313119	-0.314153	0.408210
C	-0.935948	-0.991942	0.317509
O	-2.377771	0.841358	0.787759
N	-0.010212	0.098390	0.070017
H	-0.909286	-1.695377	-0.515664
C	-0.698374	-1.767092	1.644360
H	-0.423772	1.012096	0.236381
H	-1.643840	-2.179645	1.991764
H	-0.028452	-2.611438	1.480599
O	-4.122307	-4.578025	0.304814
H	-4.291944	-5.172543	1.048398
H	-2.645127	-2.725025	-0.868354
S	0.069266	-0.814809	2.968049
H	-0.854969	0.151884	3.038835
C	1.313199	0.070371	-0.000567
O	1.954342	1.140625	0.003649
C	2.049211	-1.244673	-0.140530
H	1.380415	-2.085991	0.015994
H	2.376579	-1.306370	-1.183729
C	3.243508	-1.363563	0.823485
H	3.462074	-2.419228	0.981078
H	2.974337	-0.948473	1.797184
C	4.552054	-0.720609	0.349922
H	5.337751	-0.954349	1.071361
N	4.446937	0.759756	0.214968
H	3.372447	1.017953	0.075382
H	4.798335	1.244838	1.035190
C	5.025318	-1.242210	-1.003619
O	5.330815	-0.515271	-1.911136
O	5.067291	-2.570188	-1.034749
H	5.414258	-2.851686	-1.893759
H	4.978428	1.050692	-0.610615

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	1.439676
N1	C7	1.351628
N1	H2	1.009074
C3	C5	1.523822
C3	H4	1.091154
C3	H18	1.090174
C5	O16	1.338729
C5	O6	1.199771
C7	C8	1.537604
C7	O9	1.217967
C8	C12	1.554938
C8	N10	1.451573
C8	H11	1.090738
N10	C21	1.325588
N10	H13	1.016645
C12	S19	1.802295
C12	H15	1.090199
C12	H14	1.088483
O16	H17	0.967029
S19	H20	1.339297
C21	C23	1.513487
C21	O22	1.247608
C23	C26	1.539417
C23	H25	1.095098
C23	H24	1.086096
C26	C29	1.532953
C26	H28	1.092173
C26	H27	1.089511
C29	C34	1.525818
C29	N31	1.490216
C29	H30	1.091984
N31	H32	1.113858
N31	H38	1.024067
N31	H33	1.015652
C34	O36	1.329006
C34	O35	1.202230
O36	H37	0.968259

Total SCF energy

	Value	Units
Total Energy	-1406.24016950	Eh
Nuclear Repulsion	1798.31205638	Eh
Electronic Energy	-3204.55222588	Eh
One Electron Energy	-5481.08828164	Eh
Two Electron Energy	2276.53605575	Eh
Potential Energy	-2806.88115788	Eh
Kinetic Energy	1400.64098838	Eh
Virial Ratio	2.00399758
Dispersion correction	-0.080046710	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.99295	-3.94603	3.04692
y	-2.71319	1.62347	-1.08972
z	-1.47310	0.39580	-1.07730
μ [Debye]			8.66891

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.2401695	Eh
Final Single Point Energy	-1406.32481563
Nuclear Repulsion	1798.31205638	Eh
Zero point vibrational energy	0.30941679	Eh
Dispersion correction	-0.080046710	Eh


Total enthalpy	-1405.99190286	Eh
Final Gibbs free energy	-1406.05806038	Eh

Report data

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