/GSH GSH-H_cc_104_OptFreq

Title:	/GSH GSH-H_cc_104_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303401
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C10H18N3O6S
Calculation type:	Geometry optimization Minimum
Method:	( Grid 0.1 )

JOB |

Atomic coordinates [Å]

38
/GSH GSH-H_cc_104_OptFreq
N	-0.953502	-2.936713	-2.128606
H	-0.800481	-3.164732	-3.100444
C	-1.053901	-4.059277	-1.230283
H	-1.510011	-3.783813	-0.279676
C	0.313573	-4.677133	-0.959086
O	1.358429	-4.223290	-1.368274
C	-0.511909	-1.694449	-1.806383
C	-0.766677	-1.165042	-0.383302
O	0.020959	-0.986095	-2.653272
N	0.027426	0.006245	-0.123790
H	-0.530115	-1.940913	0.348714
C	-2.265516	-0.837327	-0.273237
H	-0.420696	0.902522	-0.242519
H	-2.523642	-0.089580	-1.027016
H	-2.854643	-1.725885	-0.496272
O	0.213323	-5.769771	-0.217527
H	1.093136	-6.145246	-0.070102
H	-1.698753	-4.824900	-1.663784
S	-2.762994	-0.125001	1.306378
H	-2.489056	-1.197719	2.059063
C	1.389161	0.069395	-0.144486
O	1.980628	1.124650	-0.252337
C	2.153677	-1.235736	0.031758
H	2.274577	-1.387253	1.107908
H	1.594387	-2.095787	-0.331472
C	3.534225	-1.175487	-0.617279
H	4.061632	-2.119714	-0.453308
H	4.121238	-0.381081	-0.160270
C	3.466943	-0.873073	-2.111447
H	3.023301	0.113814	-2.257737
N	2.621740	-1.865279	-2.856209
H	2.505930	-2.743839	-2.341822
H	1.667556	-1.495986	-3.022232
C	4.823361	-0.890179	-2.804549
O	5.024179	-1.535390	-3.803336
O	5.706823	-0.116869	-2.196030
H	6.539082	-0.135476	-2.690467
H	3.107115	-2.068837	-3.739556

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	1.441254
N1	C7	1.357222
N1	H2	1.009890
C3	C5	1.524887
C3	H18	1.090842
C3	H4	1.089757
C5	O16	1.324318
C5	O6	1.210427
C7	C8	1.539590
C7	O9	1.225942
C8	C12	1.538190
C8	N10	1.438701
C8	H11	1.092605
N10	C21	1.363356
N10	H13	1.009070
C12	S19	1.802797
C12	H14	1.092674
C12	H15	1.089197
O16	H17	0.967877
S19	H20	1.338768
C21	C23	1.522798
C21	O22	1.214507
C23	C26	1.526693
C23	H24	1.093468
C23	H25	1.088315
C26	C29	1.525949
C26	H27	1.093896
C26	H28	1.088358
C29	C34	1.523336
C29	N31	1.501170
C29	H30	1.091863
N31	H33	1.036537
N31	H38	1.028264
N31	H32	1.024633
C34	O36	1.322425
C34	O35	1.205902
O36	H37	0.968230

Total SCF energy

	Value	Units
Total Energy	-1406.24075044	Eh
Nuclear Repulsion	1871.27012445	Eh
Electronic Energy	-3277.51087488	Eh
One Electron Energy	-5625.40160830	Eh
Two Electron Energy	2347.89073341	Eh
Potential Energy	-2806.90082902	Eh
Kinetic Energy	1400.66007858	Eh
Virial Ratio	2.00398432
Dispersion correction	-0.081911628	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.89917	1.41566	0.51649
y	-5.48295	2.54486	-2.93809
z	1.24338	-1.93663	-0.69325
μ [Debye]			7.78459

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24075044	Eh
Nuclear Repulsion	1871.27012445	Eh
Zero point vibrational energy	0.31077497	Eh
Dispersion correction	-0.081911628	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License