/GSH GSH-H_ct_116_OptFreq

Title:	/GSH GSH-H_ct_116_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303017
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_ct_116_OptFreq
N	-0.458092	-1.303700	-2.447478
H	-0.114326	-0.358715	-2.417422
C	-0.464576	-2.009529	-3.725085
H	-1.402388	-2.557281	-3.830720
C	0.730070	-2.959548	-3.770908
O	1.698391	-2.749304	-4.467539
C	-0.848970	-1.914695	-1.316681
C	-0.832108	-1.109919	-0.014145
O	-1.214194	-3.084619	-1.284572
N	0.048243	0.043541	-0.030222
H	-0.510411	-1.819321	0.749912
C	-2.259302	-0.678208	0.340066
H	-0.391912	0.953960	-0.089783
H	-2.893458	-1.562632	0.342261
H	-2.260221	-0.238888	1.336026
O	0.696204	-3.983189	-2.934143
H	-0.119245	-3.952791	-2.387921
H	-0.363631	-1.287667	-4.529785
S	-2.869807	0.544411	-0.861328
H	-3.609246	1.255008	-0.005083
C	1.388563	0.042802	0.035362
O	2.000588	1.118036	0.063041
C	2.097108	-1.297640	0.074621
H	1.786670	-1.811138	0.989061
H	1.734590	-1.921436	-0.746363
C	3.629250	-1.238061	0.057808
H	3.995329	-2.261548	0.138207
H	3.997954	-0.701979	0.935502
C	4.273235	-0.630790	-1.201627
H	5.302645	-0.974207	-1.295140
N	4.272439	0.865498	-1.128325
H	3.388652	1.141779	-0.588639
H	5.100103	1.223329	-0.659369
C	3.486146	-1.011354	-2.451463
O	2.756169	-0.211281	-2.990271
O	3.674603	-2.265656	-2.776315
H	3.076332	-2.531492	-3.526274
H	4.199755	1.264697	-2.064979

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	1.459629
N1	C7	1.343429
N1	H2	1.006019
C3	C5	1.527028
C3	H4	1.091184
C3	H18	1.085733
C5	O16	1.322559
C5	O6	1.211257
C7	C8	1.531192
C7	O9	1.226027
C8	C12	1.532554
C8	N10	1.451119
C8	H11	1.091111
N10	C21	1.341924
N10	H13	1.012989
C12	S19	1.819577
C12	H15	1.088549
C12	H14	1.088285
O16	H17	0.981957
S19	H20	1.335992
C21	C23	1.516694
C21	O22	1.237525
C23	C26	1.533392
C23	H24	1.093733
C23	H25	1.092957
C26	C29	1.539374
C26	H28	1.092554
C26	H27	1.089956
C29	C34	1.525263
C29	N31	1.498083
C29	H30	1.089204
N31	H32	1.071761
N31	H38	1.020766
N31	H33	1.016361
C34	O36	1.309320
C34	O35	1.209668
O36	H37	0.995508

Total SCF energy

	Value	Units
Total Energy	-1406.25125759	Eh
Nuclear Repulsion	1937.39733684	Eh
Electronic Energy	-3343.64859443	Eh
One Electron Energy	-5757.67618017	Eh
Two Electron Energy	2414.02758575	Eh
Potential Energy	-2806.90481758	Eh
Kinetic Energy	1400.65356000	Eh
Virial Ratio	2.00399649
Dispersion correction	-0.084685662	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.93456	-2.78160	2.15296
y	3.21370	-1.16652	2.04718
z	9.08756	-7.03493	2.05263
μ [Debye]			9.17849

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25125759	Eh
Final Single Point Energy	-1406.34124855
Nuclear Repulsion	1937.39733684	Eh
Zero point vibrational energy	0.31088956	Eh
Dispersion correction	-0.084685662	Eh


Total enthalpy	-1406.00706829	Eh
Final Gibbs free energy	-1406.07122623	Eh

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