/GSH GSH-H_tc_231_OptFreq

Title:	/GSH GSH-H_tc_231_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302618
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_231_OptFreq
N	-1.020949	1.731230	2.334730
H	-1.630922	1.852779	3.128123
C	0.395868	1.864401	2.539299
H	0.912910	2.116555	1.617012
C	1.081626	0.641124	3.127393
O	2.242535	0.356899	2.919390
C	-1.685697	1.428795	1.181998
C	-0.853006	1.165097	-0.088950
O	-2.896818	1.384877	1.155875
N	-0.001417	-0.005840	0.081677
H	-0.197131	2.018401	-0.268603
C	-1.764322	0.972519	-1.303861
H	-0.495389	-0.887412	0.017749
H	-2.495668	1.775516	-1.349193
H	-1.155719	1.008721	-2.208036
O	0.290858	-0.065308	3.928204
H	0.802531	-0.786155	4.320077
H	0.586385	2.682827	3.240420
S	-2.609006	-0.627561	-1.346828
H	-3.476057	-0.359587	-0.364265
C	1.330708	0.006251	-0.007067
O	1.980781	1.056969	-0.106376
C	2.015894	-1.338013	0.150171
H	2.153650	-1.471499	1.227392
H	1.346980	-2.138823	-0.167920
C	3.350440	-1.516226	-0.586334
H	3.177403	-1.613536	-1.658061
H	3.779708	-2.460896	-0.249625
C	4.406906	-0.415014	-0.433993
H	5.403835	-0.858955	-0.485245
N	4.307629	0.314128	0.870454
H	3.395362	0.826159	0.826866
H	4.286962	-0.302909	1.679980
C	4.347082	0.613868	-1.567267
O	3.944988	0.372340	-2.663190
O	4.884681	1.783199	-1.179152
H	4.865352	2.395955	-1.927345
H	5.063422	0.988630	0.973598

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	1.437690
N1	C7	1.364605
N1	H2	1.008124
C3	C5	1.520699
C3	H18	1.094390
C3	H4	1.086981
C5	O16	1.328781
C5	O6	1.213161
C7	C8	1.542148
C7	O9	1.212199
C8	C12	1.530879
C8	N10	1.457879
C8	H11	1.091135
N10	C21	1.335132
N10	H13	1.012553
C12	S19	1.809860
C12	H15	1.090523
C12	H14	1.087072
O16	H17	0.966951
S19	H20	1.337542
C21	C23	1.516987
C21	O22	1.239542
C23	C26	1.534670
C23	H24	1.094166
C23	H25	1.090837
C26	C29	1.533622
C26	H28	1.090892
C26	H27	1.089959
C29	C34	1.531825
C29	N31	1.497694
C29	H30	1.092510
N31	H32	1.047047
N31	H38	1.018241
N31	H33	1.018084
C34	O36	1.344240
C34	O35	1.192083
O36	H37	0.967283

Total SCF energy

	Value	Units
Total Energy	-1406.24572001	Eh
Nuclear Repulsion	1906.76284235	Eh
Electronic Energy	-3313.00856236	Eh
One Electron Energy	-5697.18437229	Eh
Two Electron Energy	2384.17580993	Eh
Potential Energy	-2807.73831350	Eh
Kinetic Energy	1401.49259349	Eh
Virial Ratio	2.00339147
Dispersion correction	-0.082845400	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	8.01583	-3.94343	4.07240
y	-2.70382	2.28375	-0.42007
z	1.77394	-0.12239	1.65155
μ [Debye]			11.22097

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24572001	Eh
Final Single Point Energy	-1406.32856501
Nuclear Repulsion	1906.76284235	Eh
Zero point vibrational energy	0.31157115	Eh
Dispersion correction	-0.082845400	Eh


Total enthalpy	-1405.99516126	Eh
Final Gibbs free energy	-1406.06404295	Eh

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