/GSH GSH-H_cc_119_OptFreq

Title:	/GSH GSH-H_cc_119_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303386
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_119_OptFreq
N	-2.530607	-1.647464	-1.960450
H	-3.167900	-1.288944	-2.654909
C	-2.224956	-3.051623	-1.995911
H	-2.087509	-3.463137	-0.992068
C	-0.975766	-3.406885	-2.792590
O	-0.059352	-2.651349	-3.015744
C	-1.934142	-0.676657	-1.219115
C	-0.942899	-1.101959	-0.125679
O	-2.206742	0.497665	-1.354642
N	-0.018871	0.002730	0.037977
H	-0.391900	-1.990493	-0.415770
C	-1.715502	-1.385092	1.169180
H	-0.447243	0.919593	-0.022803
H	-2.283243	-0.503366	1.465744
H	-2.435637	-2.188228	1.003850
O	-1.006326	-4.680823	-3.175038
H	-0.191309	-4.897863	-3.647329
H	-3.069613	-3.591487	-2.422307
S	-0.655927	-1.932705	2.525548
H	-0.186047	-0.725976	2.860029
C	1.312596	-0.014316	-0.023930
O	1.944279	1.056510	0.012242
C	2.025923	-1.347455	-0.119320
H	1.884083	-1.861726	0.834539
H	1.538071	-1.969442	-0.869377
C	3.521807	-1.252617	-0.430657
H	3.917652	-2.267263	-0.463195
H	4.049982	-0.734132	0.372532
C	3.879144	-0.578451	-1.767950
H	4.858364	-0.917858	-2.107724
N	3.911359	0.909486	-1.624534
H	3.619574	1.341107	-2.505175
H	3.166748	1.146218	-0.880377
C	2.849634	-0.875386	-2.854506
O	2.245486	-0.003656	-3.421365
O	2.697879	-2.177495	-3.038780
H	1.876823	-2.335771	-3.538487
H	4.825459	1.252614	-1.344932

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	1.437478
N1	C7	1.359343
N1	H2	1.008441
C3	C5	1.523609
C3	H4	1.093589
C3	H18	1.089363
C5	O16	1.330458
C5	O6	1.208490
C7	C8	1.535919
C7	O9	1.213141
C8	C12	1.534190
C8	N10	1.449465
C8	H11	1.085009
N10	C21	1.333014
N10	H13	1.013822
C12	S19	1.806188
C12	H15	1.091309
C12	H14	1.089826
O16	H17	0.966653
S19	H20	1.337483
C21	C23	1.514990
C21	O22	1.243785
C23	C26	1.530880
C23	H24	1.092904
C23	H25	1.089703
C26	C29	1.539656
C26	H28	1.092203
C26	H27	1.089614
C29	C34	1.525996
C29	N31	1.495180
C29	H30	1.090649
N31	H33	1.079008
N31	H32	1.023212
N31	H38	1.015624
C34	O36	1.323811
C34	O35	1.202596
O36	H37	0.974111

Total SCF energy

	Value	Units
Total Energy	-1406.24772658	Eh
Nuclear Repulsion	1905.99380187	Eh
Electronic Energy	-3312.24152845	Eh
One Electron Energy	-5695.79634052	Eh
Two Electron Energy	2383.55481206	Eh
Potential Energy	-2806.90291319	Eh
Kinetic Energy	1400.65518660	Eh
Virial Ratio	2.00399280
Dispersion correction	-0.081270092	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.83650	-4.08468	2.75181
y	-1.28997	0.50375	-0.78622
z	3.48048	-4.20366	-0.72318
μ [Debye]			7.50309

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24772658	Eh
Final Single Point Energy	-1406.33456098
Nuclear Repulsion	1905.99380187	Eh
Zero point vibrational energy	0.31011484	Eh
Dispersion correction	-0.081270092	Eh


Total enthalpy	-1406.00058886	Eh
Final Gibbs free energy	-1406.06575514	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License