/GSH GSH-H_tc_068_OptFreq

Title:	/GSH GSH-H_tc_068_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302774
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_068_OptFreq
N	1.073320	2.538035	1.787262
H	1.656133	2.674188	2.605151
C	1.173746	3.587320	0.794373
H	1.524477	3.208030	-0.168581
C	2.188217	4.600407	1.294153
O	2.788739	4.487933	2.328471
C	0.413919	1.380149	1.695089
C	-0.526357	1.197713	0.493558
O	0.512661	0.506598	2.562083
N	-0.711760	-0.207284	0.219681
H	-0.077330	1.672481	-0.379765
C	-1.881840	1.865840	0.770937
H	-1.565619	-0.612448	0.577373
H	-1.732393	2.897691	1.084450
H	-2.464245	1.883973	-0.150836
O	2.316663	5.610604	0.435986
H	2.969946	6.231992	0.786673
H	0.227342	4.107304	0.629761
S	-2.921613	0.996746	1.969076
H	-2.085339	1.081895	3.011415
C	0.364333	-0.996942	0.060109
O	1.485221	-0.524777	-0.140419
C	0.148929	-2.480747	0.265705
H	-0.859115	-2.764553	-0.039758
H	0.854866	-3.023180	-0.364615
C	0.326013	-2.843250	1.751740
H	-0.041544	-3.856179	1.913316
H	-0.279179	-2.177686	2.371394
C	1.762287	-2.822337	2.283211
H	1.744202	-3.119196	3.334398
N	2.386096	-1.468556	2.211622
H	3.327355	-1.482764	2.598552
H	2.439701	-1.169518	1.217322
C	2.716011	-3.767654	1.560586
O	3.801559	-3.426216	1.178538
O	2.201922	-4.989272	1.442274
H	2.856391	-5.562000	1.016835
H	1.792717	-0.748509	2.663067

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	1.448072
N1	C7	1.335667
N1	H2	1.013485
C3	C5	1.518314
C3	H4	1.092773
C3	H18	1.092319
C5	O16	1.331708
C5	O6	1.201287
C7	C8	1.536580
C7	O9	1.234715
C8	C12	1.536446
C8	N10	1.443399
C8	H11	1.090744
N10	C21	1.344247
N10	H13	1.010533
C12	S19	1.808864
C12	H15	1.090500
C12	H14	1.088734
O16	H17	0.967411
S19	H20	1.339058
C21	C23	1.513389
C21	O22	1.232697
C23	C26	1.539827
C23	H24	1.090874
C23	H25	1.090818
C26	C29	1.531595
C26	H28	1.092339
C26	H27	1.089601
C29	C34	1.524926
C29	N31	1.492309
C29	H30	1.092450
N31	H33	1.039678
N31	H38	1.036518
N31	H32	1.017784
C34	O36	1.330652
C34	O35	1.200398
O36	H37	0.968166

Total SCF energy

	Value	Units
Total Energy	-1406.23024049	Eh
Nuclear Repulsion	1782.24987960	Eh
Electronic Energy	-3188.48012009	Eh
One Electron Energy	-5449.68586900	Eh
Two Electron Energy	2261.20574891	Eh
Potential Energy	-2807.70533796	Eh
Kinetic Energy	1401.47509748	Eh
Virial Ratio	2.00339296
Dispersion correction	-0.081291512	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.54344	3.77262	0.22918
y	-4.37233	3.19923	-1.17309
z	-0.71993	0.88923	0.16930
μ [Debye]			3.06846

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23024049	Eh
Final Single Point Energy	-1406.34281567
Nuclear Repulsion	1782.2498796	Eh
Zero point vibrational energy	0.31133785	Eh
Dispersion correction	-0.081291512	Eh


Total enthalpy	-1405.97590948	Eh
Final Gibbs free energy	-1406.04633352	Eh

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