/GSH GSH-H_tt_229_OptFreq

Title:	/GSH GSH-H_tt_229_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302253
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_tt_229_OptFreq
N	0.284306	3.373729	0.899616
H	0.280504	3.624489	-0.075824
C	1.173635	4.133298	1.768024
H	1.007852	5.198801	1.610178
C	2.626756	3.795916	1.448538
O	3.409484	3.291216	2.213567
C	-0.036644	2.112299	1.212829
C	-0.691604	1.255546	0.125921
O	0.134125	1.650957	2.341664
N	0.024065	0.001090	0.029617
H	-0.640860	1.788635	-0.828184
C	-2.167920	1.004079	0.446558
H	-0.501478	-0.853494	0.103410
H	-2.672264	1.959378	0.585243
H	-2.627386	0.497299	-0.400693
O	2.930158	4.133284	0.195400
H	3.832249	3.840054	0.005380
H	0.968882	3.877474	2.802502
S	-2.396122	-0.032797	1.929234
H	-3.472774	-0.690522	1.487527
C	1.384205	-0.014167	0.026807
O	2.015364	1.029923	0.034714
C	2.054779	-1.369309	0.079997
H	1.662656	-2.006571	-0.715829
H	3.110617	-1.196316	-0.110143
C	1.883080	-2.113618	1.415623
H	2.578137	-2.952820	1.404240
H	0.884496	-2.556941	1.487482
C	2.142508	-1.331759	2.714111
H	2.469007	-2.041106	3.477441
N	0.889763	-0.697095	3.251577
H	0.578101	0.171605	2.725805
H	0.113086	-1.355503	3.255645
C	3.245230	-0.272714	2.598259
O	4.246999	-0.464971	1.976957
O	2.924268	0.815300	3.293243
H	3.473540	1.585658	3.051799
H	1.045911	-0.369524	4.203798

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	1.456703
N1	C7	1.338774
N1	H2	1.007163
C3	C5	1.525601
C3	H4	1.089815
C3	H18	1.085133
C5	O16	1.332751
C5	O6	1.205261
C7	C8	1.531133
C7	O9	1.231368
C8	C12	1.531520
C8	N10	1.447452
C8	H11	1.094109
N10	C21	1.360228
N10	H13	1.005960
C12	S19	1.823600
C12	H14	1.089125
C12	H15	1.088930
O16	H17	0.967398
S19	H20	1.336745
C21	C23	1.512914
C21	O22	1.220061
C23	C26	1.538627
C23	H24	1.092338
C23	H25	1.086680
C26	C29	1.537751
C26	H28	1.094929
C26	H27	1.089722
C29	C34	1.533295
C29	N31	1.503675
C29	H30	1.091992
N31	H32	1.062172
N31	H38	1.019024
N31	H33	1.018207
C34	O36	1.330336
C34	O35	1.194370
O36	H37	0.976446

Total SCF energy

	Value	Units
Total Energy	-1406.24258856	Eh
Nuclear Repulsion	1998.01929091	Eh
Electronic Energy	-3404.26187947	Eh
One Electron Energy	-5880.03504335	Eh
Two Electron Energy	2475.77316388	Eh
Potential Energy	-2806.91940177	Eh
Kinetic Energy	1400.67681320	Eh
Virial Ratio	2.00397363
Dispersion correction	-0.085506809	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-7.17639	5.05079	-2.12560
y	-8.27502	6.80549	-1.46953
z	-1.93501	1.92204	-0.01296
μ [Debye]			6.56841

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24258856	Eh
Nuclear Repulsion	1998.01929091	Eh
Zero point vibrational energy	0.31075773	Eh
Dispersion correction	-0.085506809	Eh

Report data

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