/GSH GSH-H_cc_356_OptFreq

Title:	/GSH GSH-H_cc_356_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303156
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_356_OptFreq
N	-3.434191	-1.080614	-0.072060
H	-4.344156	-0.635333	-0.063424
C	-3.415549	-2.447096	-0.542015
H	-2.848937	-2.563816	-1.470275
C	-4.846164	-2.871854	-0.822976
O	-5.797693	-2.154666	-0.687248
C	-2.382979	-0.306726	0.246727
C	-0.999753	-0.978041	0.329009
O	-2.482912	0.871708	0.544108
N	-0.053960	0.078947	0.045280
H	-0.912932	-1.781218	-0.404562
C	-0.896921	-1.597737	1.751063
H	-0.470771	1.004306	0.076944
H	-1.866949	-2.009298	2.029510
H	-0.191814	-2.427265	1.775476
O	-4.891472	-4.139425	-1.240020
H	-5.814669	-4.368667	-1.415526
H	-3.001693	-3.142225	0.193656
S	-0.355435	-0.468195	3.054754
H	-1.174550	0.549616	2.753693
C	1.282792	0.053181	0.095637
O	1.931562	1.104470	0.098279
C	2.004428	-1.283160	0.126920
H	1.429374	-2.037878	0.660817
H	2.072394	-1.623720	-0.910478
C	3.416419	-1.175273	0.703317
H	3.988670	-0.430127	0.147433
H	3.923803	-2.131980	0.583431
C	3.452544	-0.833770	2.195949
H	2.844796	-1.544530	2.761013
N	2.932833	0.542276	2.480333
H	2.768621	1.041761	1.575885
H	2.019256	0.497939	2.942286
C	4.865564	-0.869944	2.775449
O	5.350484	0.071954	3.345203
O	5.450303	-2.043467	2.583807
H	6.335146	-2.024431	2.977100
H	3.624419	1.027643	3.064951

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	1.445157
N1	C7	1.343717
N1	H2	1.013107
C3	C5	1.518558
C3	H4	1.093773
C3	H18	1.093477
C5	O16	1.335183
C5	O6	1.199245
C7	C8	1.539723
C7	O9	1.219479
C8	C12	1.554617
C8	N10	1.446461
C8	H11	1.091218
N10	C21	1.337948
N10	H13	1.015393
C12	S19	1.807950
C12	H14	1.089894
C12	H15	1.088985
O16	H17	0.967288
S19	H20	1.340719
C21	C23	1.519060
C21	O22	1.235362
C23	C26	1.528918
C23	H25	1.093981
C23	H24	1.088730
C26	C29	1.531626
C26	H27	1.091660
C26	H28	1.089541
C29	C34	1.527663
C29	N31	1.498158
C29	H30	1.092627
N31	H32	1.046173
N31	H38	1.027449
N31	H33	1.024690
C34	O36	1.325067
C34	O35	1.202888
O36	H37	0.968498

Total SCF energy

	Value	Units
Total Energy	-1406.23710747	Eh
Nuclear Repulsion	1790.61202749	Eh
Electronic Energy	-3196.84913496	Eh
One Electron Energy	-5464.30719515	Eh
Two Electron Energy	2267.45806019	Eh
Potential Energy	-2806.88040241	Eh
Kinetic Energy	1400.64329494	Eh
Virial Ratio	2.00399375
Dispersion correction	-0.080563495	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	7.20079	-4.65000	2.55079
y	-5.17989	3.14793	-2.03195
z	-0.65408	1.28266	0.62858
μ [Debye]			8.44186

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23710747	Eh
Final Single Point Energy	-1406.32336763
Nuclear Repulsion	1790.61202749	Eh
Zero point vibrational energy	0.31053419	Eh
Dispersion correction	-0.080563495	Eh


Total enthalpy	-1405.98842425	Eh
Final Gibbs free energy	-1406.05418214	Eh

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