/GSH GSH-H_tc_088_OptFreq

Title:	/GSH GSH-H_tc_088_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302755
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_088_OptFreq
N	-0.971099	1.308221	2.459579
H	-1.074087	1.961266	3.220530
C	-0.988450	-0.086856	2.784701
H	-1.558695	-0.229458	3.708239
C	0.388286	-0.698180	3.001394
O	1.424996	-0.088187	2.987090
C	-1.011272	1.938826	1.244145
C	-0.821974	1.190457	-0.089119
O	-1.203186	3.132183	1.181825
N	-0.011827	-0.013417	-0.056924
H	-0.290200	1.930343	-0.687788
C	-2.167763	0.936470	-0.774398
H	-0.480893	-0.901124	-0.150308
H	-2.772834	1.836207	-0.679199
H	-2.011436	0.750261	-1.834908
O	0.403761	-2.025251	3.194163
H	-0.485810	-2.396260	3.223997
H	-1.510469	-0.665347	2.020220
S	-3.107793	-0.460113	-0.082644
H	-3.002117	-1.284440	-1.129276
C	1.328476	0.041331	-0.010410
O	1.919608	1.121874	0.057183
C	2.060623	-1.288316	-0.045129
H	1.655491	-1.943172	0.730881
H	1.828900	-1.763775	-1.002239
C	3.579024	-1.176176	0.088328
H	3.973090	-0.469271	-0.646167
H	4.016441	-2.148923	-0.135542
C	4.078789	-0.797831	1.486862
H	3.548891	-1.387802	2.235714
N	3.817530	0.647291	1.804391
H	4.687460	1.174981	1.850105
H	3.168516	1.033967	1.065261
C	5.558517	-1.146620	1.625071
O	5.981023	-2.241667	1.410758
O	6.307535	-0.096681	2.011131
H	7.228917	-0.383658	2.083422
H	3.313980	0.727771	2.687692

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	1.432566
N1	C7	1.369875
N1	H2	1.008028
C3	C5	1.521866
C3	H4	1.094732
C3	H18	1.091598
C5	O16	1.341088
C5	O6	1.202940
C7	C8	1.540611
C7	O9	1.210296
C8	C12	1.531426
C8	N10	1.451443
C8	H11	1.090238
N10	C21	1.342227
N10	H13	1.008349
C12	S19	1.820062
C12	H14	1.088439
C12	H15	1.088023
O16	H17	0.964300
S19	H20	1.336458
C21	C23	1.518290
C21	O22	1.233523
C23	C26	1.528374
C23	H25	1.093534
C23	H24	1.093234
C26	C29	1.532582
C26	H27	1.092925
C26	H28	1.089811
C29	C34	1.526549
C29	N31	1.502484
C29	H30	1.090705
N31	H33	1.056906
N31	H38	1.019932
N31	H32	1.018491
C34	O36	1.346270
C34	O35	1.193134
O36	H37	0.967743

Total SCF energy

	Value	Units
Total Energy	-1406.23689519	Eh
Nuclear Repulsion	1881.28174631	Eh
Electronic Energy	-3287.51864150	Eh
One Electron Energy	-5645.86655245	Eh
Two Electron Energy	2358.34791094	Eh
Potential Energy	-2806.88979043	Eh
Kinetic Energy	1400.65289523	Eh
Virial Ratio	2.00398671
Dispersion correction	-0.082222601	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.49457	0.64857	1.14315
y	-3.44242	2.00011	-1.44231
z	-3.98868	4.36961	0.38093
μ [Debye]			4.77706

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23689519	Eh
Final Single Point Energy	-1406.32469511
Nuclear Repulsion	1881.28174631	Eh
Zero point vibrational energy	0.31007284	Eh
Dispersion correction	-0.082222601	Eh


Total enthalpy	-1405.9896358	Eh
Final Gibbs free energy	-1406.05550968	Eh

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