/GSH GSH-H_tt_164_OptFreq

Title:	/GSH GSH-H_tt_164_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302318
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_164_OptFreq
N	0.366550	2.622260	1.668140
H	1.111789	2.624247	0.983882
C	0.630577	3.124391	3.009527
H	1.410408	3.879173	2.964946
C	1.107603	1.967997	3.879364
O	2.271230	1.831212	4.215404
C	-0.700338	1.839716	1.415862
C	-0.765628	1.251428	0.000909
O	-1.523358	1.548394	2.282463
N	-0.036069	-0.011722	0.028291
H	-0.258324	1.915256	-0.701238
C	-2.209861	1.032774	-0.421204
H	-0.564650	-0.861835	0.138629
H	-2.718816	0.415680	0.318390
H	-2.709683	1.999519	-0.464145
O	0.213033	1.042577	4.170751
H	-0.634703	1.224552	3.683176
H	-0.280934	3.559339	3.421846
S	-2.222916	0.240381	-2.053026
H	-3.552725	0.210657	-2.186764
C	1.310894	-0.062265	0.032362
O	2.011042	0.944911	0.007380
C	1.935773	-1.442262	0.158729
H	1.177331	-2.216307	0.262172
H	2.499669	-1.639172	-0.754311
C	2.906765	-1.449319	1.347030
H	3.727533	-0.766442	1.113731
H	3.320828	-2.449090	1.495977
C	2.233438	-0.937412	2.626116
H	1.727237	-0.005480	2.395109
N	3.230607	-0.603267	3.698939
H	3.311432	-1.363249	4.374991
H	4.147200	-0.415086	3.295678
C	1.173608	-1.894444	3.149602
O	0.141877	-2.088363	2.577996
O	1.550180	-2.505138	4.284484
H	0.847766	-3.107453	4.568876
H	2.906895	0.278250	4.179321

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	1.456422
N1	C7	1.346948
N1	H2	1.011728
C3	C5	1.523620
C3	H18	1.090889
C3	H4	1.086195
C5	O16	1.319683
C5	O6	1.218877
C7	C8	1.533766
C7	O9	1.230133
C8	C12	1.520460
C8	N10	1.458956
C8	H11	1.091346
N10	C21	1.347917
N10	H13	1.007107
C12	S19	1.814084
C12	H14	1.089422
C12	H15	1.089156
O16	H17	0.994736
S19	H20	1.336848
C21	C23	1.520143
C21	O22	1.226880
C23	C26	1.534580
C23	H25	1.091052
C23	H24	1.088614
C26	C29	1.533453
C26	H27	1.092890
C26	H28	1.092326
C29	C34	1.520917
C29	N31	1.502314
C29	H30	1.085404
N31	H38	1.054812
N31	H32	1.020368
N31	H33	1.018908
C34	O36	1.342651
C34	O35	1.195327
O36	H37	0.968012

Total SCF energy

	Value	Units
Total Energy	-1406.24316002	Eh
Nuclear Repulsion	1958.26185960	Eh
Electronic Energy	-3364.50501962	Eh
One Electron Energy	-5799.65244441	Eh
Two Electron Energy	2435.14742480	Eh
Potential Energy	-2806.90440436	Eh
Kinetic Energy	1400.66124434	Eh
Virial Ratio	2.00398520
Dispersion correction	-0.083933204	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.84104	-3.59817	2.24287
y	-2.00568	0.80222	-1.20346
z	0.00941	1.82694	1.83635
μ [Debye]			7.97774

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24316002	Eh
Nuclear Repulsion	1958.2618596	Eh
Zero point vibrational energy	0.31148738	Eh
Dispersion correction	-0.083933204	Eh

Report data

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