/GSH GSH-H_cc_176_OptFreq

Title:	/GSH GSH-H_cc_176_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303331
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_176_OptFreq
N	-3.140396	-0.481785	-1.175908
H	-3.553851	-0.440739	-2.095976
C	-3.899208	0.146201	-0.118894
H	-4.915068	0.296656	-0.481779
C	-3.342546	1.489947	0.320950
O	-2.217935	1.869395	0.114480
C	-1.870500	-0.934701	-1.236270
C	-0.948453	-1.086033	-0.004005
O	-1.424130	-1.277011	-2.328956
N	-0.009513	0.020762	-0.005609
H	-0.406862	-1.998668	-0.237959
C	-1.587921	-1.278346	1.373570
H	-0.426599	0.945068	0.017308
H	-1.960549	-0.334094	1.766238
H	-2.415071	-1.986101	1.325284
O	-4.252755	2.180081	1.002744
H	-3.858597	3.013310	1.297212
H	-3.988651	-0.484455	0.766021
S	-0.381925	-1.846080	2.597399
H	-0.377358	-3.132353	2.227226
C	1.330386	0.005880	-0.033331
O	1.949259	1.081130	-0.046739
C	2.099274	-1.296714	-0.074649
H	2.443432	-1.481922	0.944803
H	1.468695	-2.133594	-0.351076
C	3.315032	-1.238005	-1.017948
H	3.601041	-2.261500	-1.256978
H	4.169864	-0.794513	-0.502495
C	3.120931	-0.480972	-2.342570
H	3.784121	-0.887436	-3.107968
N	3.449957	0.971846	-2.172980
H	3.018576	1.249965	-1.247073
H	4.448959	1.154434	-2.187727
C	1.690129	-0.492007	-2.896415
O	1.191869	0.514870	-3.335824
O	1.121427	-1.670296	-2.791807
H	0.129083	-1.571695	-2.831519
H	2.965892	1.497968	-2.907671

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	1.444798
N1	C7	1.349597
N1	H2	1.009532
C3	C5	1.519536
C3	H18	1.090322
C3	H4	1.089171
C5	O16	1.330266
C5	O6	1.204724
C7	C8	1.546463
C7	O9	1.228977
C8	C12	1.530887
C8	N10	1.451415
C8	H11	1.086719
N10	C21	1.340268
N10	H13	1.014311
C12	S19	1.809560
C12	H15	1.089691
C12	H14	1.088417
O16	H17	0.967648
S19	H20	1.338487
C21	C23	1.513158
C21	O22	1.240704
C23	C26	1.539911
C23	H24	1.091801
C23	H25	1.083702
C26	C29	1.537985
C26	H28	1.092298
C26	H27	1.089256
C29	C34	1.534295
C29	N31	1.499233
C29	H30	1.091269
N31	H32	1.058652
N31	H38	1.025131
N31	H33	1.015658
C34	O36	1.312528
C34	O35	1.206294
O36	H37	0.998021

Total SCF energy

	Value	Units
Total Energy	-1406.24003715	Eh
Nuclear Repulsion	1924.74474208	Eh
Electronic Energy	-3330.98477923	Eh
One Electron Energy	-5733.68169685	Eh
Two Electron Energy	2402.69691762	Eh
Potential Energy	-2806.89110680	Eh
Kinetic Energy	1400.65106964	Eh
Virial Ratio	2.00399026
Dispersion correction	-0.083830882	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	7.30304	-5.83712	1.46593
y	-4.25645	4.36491	0.10846
z	0.46205	-0.94716	-0.48511
μ [Debye]			3.93448

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24003715	Eh
Final Single Point Energy	-1406.32927596
Nuclear Repulsion	1924.74474208	Eh
Zero point vibrational energy	0.31134438	Eh
Dispersion correction	-0.083830882	Eh


Total enthalpy	-1405.99504999	Eh
Final Gibbs free energy	-1406.05949596	Eh

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