/GSH GSH-H_tt_217_OptFreq

Title:	/GSH GSH-H_tt_217_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302265
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_217_OptFreq
N	-3.249334	1.523596	0.535367
H	-2.983556	2.492352	0.523580
C	-4.652243	1.189921	0.563196
H	-4.805802	0.266767	1.122280
C	-5.217415	0.997056	-0.835626
O	-4.599048	1.145536	-1.856806
C	-2.342945	0.582871	0.195759
C	-0.911525	1.079518	-0.044902
O	-2.622574	-0.595610	0.068954
N	-0.102456	-0.115869	-0.138482
H	-0.579176	1.678888	0.807140
C	-0.823773	1.955020	-1.306903
H	-0.641563	-0.964412	-0.260963
H	-1.440856	2.844818	-1.182835
H	0.204622	2.289189	-1.434492
O	-6.503914	0.646507	-0.780803
H	-6.827778	0.533374	-1.684661
H	-5.211585	1.979243	1.065169
S	-1.269294	1.147615	-2.861253
H	-2.536684	0.835730	-2.551671
C	1.222581	-0.139997	-0.097656
O	1.898170	0.891908	0.071848
C	1.862396	-1.500449	-0.286513
H	2.059780	-1.904158	0.709500
H	1.144750	-2.165444	-0.763110
C	3.179376	-1.499518	-1.090363
H	3.254152	-2.457919	-1.602900
H	4.035094	-1.460305	-0.411657
C	3.383069	-0.398614	-2.139684
H	4.096360	-0.737988	-2.893621
N	3.943387	0.835369	-1.501295
H	3.291276	1.019845	-0.678134
H	4.907768	0.717198	-1.204495
C	2.133020	0.093584	-2.875823
O	2.008739	1.254113	-3.174889
O	1.257686	-0.866243	-3.102923
H	0.409623	-0.455918	-3.379087
H	3.856190	1.618234	-2.153827

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	1.442313
N1	C7	1.349755
N1	H2	1.004622
C3	C5	1.520960
C3	H4	1.090123
C3	H18	1.089894
C5	O16	1.334530
C5	O6	1.203010
C7	C8	1.534125
C7	O9	1.217822
C8	C12	1.538457
C8	N10	1.446478
C8	H11	1.093470
N10	C21	1.325885
N10	H13	1.012750
C12	S19	1.807317
C12	H14	1.089920
C12	H15	1.088827
O16	H17	0.966771
S19	H20	1.341414
C21	C23	1.515210
C21	O22	1.244982
C23	C26	1.542923
C23	H24	1.092695
C23	H25	1.088292
C26	C29	1.534456
C26	H28	1.092901
C26	H27	1.089412
C29	C34	1.531921
C29	N31	1.498069
C29	H30	1.091961
N31	H32	1.066243
N31	H38	1.022878
N31	H33	1.015916
C34	O36	1.318731
C34	O35	1.204871
O36	H37	0.981756

Total SCF energy

	Value	Units
Total Energy	-1406.25213745	Eh
Nuclear Repulsion	1906.24005730	Eh
Electronic Energy	-3312.49219474	Eh
One Electron Energy	-5697.29614696	Eh
Two Electron Energy	2384.80395222	Eh
Potential Energy	-2806.92615243	Eh
Kinetic Energy	1400.67401499	Eh
Virial Ratio	2.00398246
Dispersion correction	-0.083635078	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	12.63496	-8.83734	3.79762
y	-2.06520	1.99774	-0.06746
z	4.70087	-3.98627	0.71460
μ [Debye]			9.82368

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25213745	Eh
Nuclear Repulsion	1906.2400573	Eh
Zero point vibrational energy	0.31078067	Eh
Dispersion correction	-0.083635078	Eh

Report data

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