/GSH GSH-H_tc_145_OptFreq

Title:	/GSH GSH-H_tc_145_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302700
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C10H18N3O6S
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

38
/GSH GSH-H_tc_145_OptFreq
N	-2.707016	-0.035957	-1.108017
H	-3.715528	-0.044903	-1.168326
C	-2.012880	-0.568153	-2.257763
H	-2.334627	-0.083247	-3.189135
C	-2.272373	-2.043597	-2.459171
O	-1.462305	-2.840127	-2.908547
C	-2.294500	0.969883	-0.253220
C	-0.812375	1.224352	0.051996
O	-3.120963	1.645214	0.315424
N	-0.017627	0.008576	-0.025401
H	-0.837346	1.588153	1.082916
C	-0.289350	2.403728	-0.790264
H	-0.497874	-0.857836	0.163203
H	-1.083020	3.149595	-0.834670
H	0.564902	2.852380	-0.295483
O	-3.509114	-2.397990	-2.159795
H	-3.640901	-3.333016	-2.368217
H	-0.948079	-0.386900	-2.182029
S	0.191356	2.034383	-2.493675
H	1.466406	1.736678	-2.222940
C	1.343395	-0.026830	0.038140
O	2.055620	0.953326	0.088555
C	1.921339	-1.439503	-0.044805
H	2.995539	-1.357741	0.104380
H	1.508821	-2.034744	0.770414
C	1.595335	-2.065285	-1.414093
H	2.443525	-1.921361	-2.088839
H	0.744270	-1.553524	-1.863113
C	1.269657	-3.546946	-1.361122
H	2.107186	-4.142467	-0.991397
N	0.963713	-4.024790	-2.760056
H	0.111759	-3.518341	-3.085290
H	1.741926	-3.829826	-3.388684
C	0.036707	-3.892912	-0.516426
O	-0.607274	-3.116159	0.125196
O	-0.218203	-5.204693	-0.610954
H	-0.982784	-5.425522	-0.059281
H	0.766572	-5.026110	-2.774702

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	1.444636
N1	C7	1.382954
N1	H2	1.010353
C3	C5	1.511568
C3	H4	1.098230
C3	H18	1.082769
C5	O16	1.320889
C5	O6	1.221724
C7	C8	1.534472
C7	O9	1.209326
C8	C12	1.540742
C8	N10	1.454554
C8	H11	1.093513
N10	C21	1.362964
N10	H13	1.008404
C12	S19	1.808066
C12	H14	1.090047
C12	H15	1.084363
O16	H17	0.966996
S19	H20	1.337041
C21	C23	1.528576
C21	O22	1.212647
C23	C26	1.540400
C23	H25	1.090443
C23	H24	1.087588
C26	C29	1.517956
C26	H27	1.093354
C26	H28	1.089876
C29	C34	1.534070
C29	N31	1.509620
C29	H30	1.092152
N31	H32	1.043117
N31	H38	1.020647
N31	H33	1.019215
C34	O36	1.339658
C34	O35	1.195715
O36	H37	0.968345

Total SCF energy

	Value	Units
Total Energy	-1406.20705084	Eh
Nuclear Repulsion	1930.34386509	Eh
Electronic Energy	-3336.55091593	Eh
One Electron Energy	-5744.23735565	Eh
Two Electron Energy	2407.68643972	Eh
Potential Energy	-2806.84545052	Eh
Kinetic Energy	1400.63839968	Eh
Virial Ratio	2.00397580
Dispersion correction	-0.083860664	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	8.30683	-6.98525	1.32157
y	-6.47556	0.31607	-6.15949
z	-3.67202	1.35516	-2.31686
μ [Debye]			17.06108

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.20705084	Eh
Final Single Point Energy	-1406.29581375
Nuclear Repulsion	1930.34386509	Eh
Zero point vibrational energy	0.31124629	Eh
Dispersion correction	-0.083860664	Eh


Total enthalpy	-1405.96053401	Eh
Final Gibbs free energy	-1406.02630845	Eh

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