/GSH GSH-H_tt_223_OptFreq

Title:	/GSH GSH-H_tt_223_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302259
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_tt_223_OptFreq
N	-0.364880	3.035369	1.955918
H	-0.642662	3.619330	1.186186
C	-0.091362	3.657519	3.228857
H	-0.597857	4.619799	3.281915
C	1.389132	3.856570	3.509407
O	2.291654	3.284792	2.951555
C	-0.186442	1.720297	1.745456
C	-0.668939	1.200535	0.377378
O	0.275878	0.967454	2.595150
N	0.018100	-0.028835	0.056109
H	-0.430690	1.949071	-0.381127
C	-2.182775	0.974399	0.384647
H	-0.464703	-0.883432	0.291742
H	-2.688455	1.911900	0.611398
H	-2.488604	0.645104	-0.607039
O	1.559758	4.734474	4.497872
H	2.505535	4.823239	4.678317
H	-0.485020	3.033805	4.035340
S	-2.632137	-0.295357	1.609549
H	-3.766184	-0.674095	1.011714
C	1.364540	-0.024861	0.015436
O	1.993888	1.030279	-0.056011
C	2.060876	-1.355652	0.188197
H	1.436131	-2.168237	-0.185513
H	2.980397	-1.342029	-0.398171
C	2.350875	-1.613016	1.678661
H	2.674805	-2.646692	1.796144
H	1.434010	-1.493749	2.260518
C	3.441964	-0.748521	2.320951
H	3.578326	-1.087997	3.350590
N	3.086169	0.695581	2.370753
H	2.169442	0.857945	2.810070
H	2.978616	1.064443	1.405943
C	4.802154	-0.835423	1.638609
O	5.465267	0.130683	1.380775
O	5.154951	-2.099086	1.403985
H	6.039648	-2.103494	1.011322
H	3.798152	1.253425	2.836653

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	1.443003
N1	C7	1.343707
N1	H2	1.005316
C3	C5	1.519932
C3	H18	1.092886
C3	H4	1.088731
C5	O16	1.333001
C5	O6	1.205270
C7	C8	1.540972
C7	O9	1.225762
C8	C12	1.530650
C8	N10	1.444502
C8	H11	1.091970
N10	C21	1.347060
N10	H13	1.009434
C12	S19	1.820602
C12	H14	1.089053
C12	H15	1.088764
O16	H17	0.966920
S19	H20	1.336754
C21	C23	1.511865
C21	O22	1.230652
C23	C26	1.540071
C23	H24	1.090990
C23	H25	1.090657
C26	C29	1.533089
C26	H28	1.092439
C26	H27	1.089596
C29	C34	1.524224
C29	N31	1.488120
C29	H30	1.092701
N31	H33	1.038501
N31	H32	1.029442
N31	H38	1.017434
C34	O36	1.332801
C34	O35	1.199816
O36	H37	0.967932

Total SCF energy

	Value	Units
Total Energy	-1406.26395880	Eh
Nuclear Repulsion	1897.11449164	Eh
Electronic Energy	-3303.37845044	Eh
One Electron Energy	-5678.62788496	Eh
Two Electron Energy	2375.24943452	Eh
Potential Energy	-2806.96476868	Eh
Kinetic Energy	1400.70080988	Eh
Virial Ratio	2.00397169
Dispersion correction	-0.082330572	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-4.06427	3.93362	-0.13064
y	-3.73931	3.48284	-0.25646
z	-1.66826	2.00447	0.33621
μ [Debye]			1.12495

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.2639588	Eh
Final Single Point Energy	-1406.35151766
Nuclear Repulsion	1897.11449164	Eh
Zero point vibrational energy	0.31139326	Eh
Dispersion correction	-0.082330572	Eh


Total enthalpy	-1406.01580937	Eh
Final Gibbs free energy	-1406.08126956	Eh

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