/GSH GSH-H_tt_180_OptFreq

Title:	/GSH GSH-H_tt_180_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302302
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_180_OptFreq
N	-1.256165	2.474436	2.357604
H	-1.897370	3.002641	1.782627
C	-1.273407	2.829337	3.754886
H	-1.481391	1.950840	4.372544
C	-2.363663	3.875447	3.950000
O	-3.024121	4.290403	3.040463
C	-0.573980	1.421675	1.889368
C	-0.806464	1.119412	0.390752
O	0.170054	0.741220	2.581359
N	0.020421	0.000608	-0.007407
H	-0.503397	1.999393	-0.179780
C	-2.271799	0.804490	0.085229
H	-0.409564	-0.911257	0.053267
H	-2.899054	1.660490	0.327090
H	-2.373401	0.593428	-0.978126
O	-2.540476	4.314933	5.200579
H	-1.947831	3.879478	5.821772
H	-0.311845	3.241245	4.076990
S	-2.789357	-0.646065	1.053747
H	-3.822694	-0.989814	0.279004
C	1.350079	0.086942	0.004496
O	1.937139	1.177381	0.092837
C	2.142353	-1.201602	-0.050326
H	1.557180	-2.010655	-0.487414
H	2.989442	-1.025985	-0.716374
C	2.624795	-1.639830	1.348670
H	3.419740	-2.379885	1.232706
H	1.818587	-2.135283	1.888263
C	3.093377	-0.500355	2.253447
H	2.222697	0.083555	2.569830
N	3.975436	0.466630	1.520513
H	4.762657	0.004501	1.069518
H	3.333815	0.924822	0.793733
C	3.764896	-1.023751	3.513516
O	3.463468	-2.047030	4.047081
O	4.707678	-0.169594	3.961438
H	5.074062	-0.521195	4.785214
H	4.350869	1.163756	2.161347

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	1.441752
N1	C7	1.339002
N1	H2	1.010318
C3	C5	1.523507
C3	H18	1.094541
C3	H4	1.093854
C5	O16	1.337295
C5	O6	1.198186
C7	C8	1.546370
C7	O9	1.222889
C8	C12	1.529617
C8	N10	1.447063
C8	H11	1.091661
N10	C21	1.332511
N10	H13	1.009983
C12	S19	1.819341
C12	H15	1.088850
C12	H14	1.088431
O16	H17	0.962668
S19	H20	1.336479
C21	C23	1.513621
C21	O22	1.241572
C23	C26	1.543368
C23	H25	1.091797
C23	H24	1.089973
C26	C29	1.528592
C26	H27	1.092276
C26	H28	1.089314
C29	C34	1.520742
C29	N31	1.500093
C29	H30	1.095049
N31	H33	1.072300
N31	H38	1.018628
N31	H32	1.018173
C34	O36	1.348724
C34	O35	1.192749
O36	H37	0.967712

Total SCF energy

	Value	Units
Total Energy	-1406.24115835	Eh
Nuclear Repulsion	1818.30406027	Eh
Electronic Energy	-3224.54521861	Eh
One Electron Energy	-5521.13574678	Eh
Two Electron Energy	2296.59052816	Eh
Potential Energy	-2806.89081440	Eh
Kinetic Energy	1400.64965605	Eh
Virial Ratio	2.00399208
Dispersion correction	-0.078952664	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	7.32197	-3.67701	3.64496
y	-4.56632	3.60238	-0.96394
z	-7.08603	6.25059	-0.83544
μ [Debye]			9.81572

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24115835	Eh
Nuclear Repulsion	1818.30406027	Eh
Zero point vibrational energy	0.30987686	Eh
Dispersion correction	-0.078952664	Eh

Report data

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