/GSH GSH-H_tt_373_OptFreq

Title:	/GSH GSH-H_tt_373_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302123
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_373_OptFreq
N	0.548009	2.330272	1.927514
H	1.179708	2.452453	1.146143
C	1.131904	2.381898	3.261351
H	1.918128	3.130782	3.286384
C	1.735282	1.014128	3.551992
O	2.928918	0.786653	3.549330
C	-0.545798	1.577833	1.695614
C	-0.779310	1.189900	0.233884
O	-1.230754	1.105228	2.602538
N	0.000562	-0.027243	0.034081
H	-0.397979	1.966961	-0.430278
C	-2.256702	0.942593	-0.066818
H	-0.510451	-0.882734	0.207687
H	-2.834922	1.796519	0.282544
H	-2.387102	0.860860	-1.143408
O	0.871908	0.014467	3.718601
H	-0.054760	0.332502	3.562752
H	0.362060	2.626775	3.993372
S	-2.910282	-0.571986	0.705823
H	-3.373593	-1.122439	-0.421608
C	1.353768	-0.028207	0.007505
O	2.015367	0.997668	-0.046982
C	2.014483	-1.402497	0.060708
H	1.397032	-2.072999	0.667675
H	1.986856	-1.815931	-0.949778
C	3.466464	-1.319563	0.562229
H	3.694217	-0.291196	0.850858
H	4.164017	-1.568741	-0.234868
C	3.792191	-2.257832	1.718662
H	3.481862	-3.281321	1.489397
N	3.078292	-1.862873	2.979309
H	3.195605	-0.841821	3.220966
H	2.071189	-2.001852	2.904291
C	5.299654	-2.316978	1.973077
O	6.107144	-2.342271	1.097248
O	5.579905	-2.381818	3.287886
H	6.539188	-2.449506	3.398306
H	3.421378	-2.405710	3.771400

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	1.456956
N1	C7	1.347722
N1	H2	1.012182
C3	C5	1.522935
C3	H18	1.090174
C3	H4	1.086095
C5	O16	1.331351
C5	O6	1.215121
C7	C8	1.530253
C7	O9	1.230866
C8	C12	1.527832
C8	N10	1.459301
C8	H11	1.091031
N10	C21	1.353467
N10	H13	1.011503
C12	S19	1.821563
C12	H14	1.088844
C12	H15	1.087534
O16	H17	0.992043
S19	H20	1.337444
C21	C23	1.525794
C21	O22	1.221925
C23	C26	1.538392
C23	H24	1.095093
C23	H25	1.092141
C26	C29	1.524396
C26	H27	1.092116
C26	H28	1.088133
C29	C34	1.529925
C29	N31	1.501624
C29	H30	1.093799
N31	H32	1.055797
N31	H38	1.019700
N31	H33	1.019411
C34	O36	1.345908
C34	O35	1.191535
O36	H37	0.967987

Total SCF energy

	Value	Units
Total Energy	-1406.23906259	Eh
Nuclear Repulsion	1897.90690409	Eh
Electronic Energy	-3304.14596668	Eh
One Electron Energy	-5679.01700857	Eh
Two Electron Energy	2374.87104189	Eh
Potential Energy	-2806.88707060	Eh
Kinetic Energy	1400.64800801	Eh
Virial Ratio	2.00399176
Dispersion correction	-0.082265018	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.63748	1.41605	0.77857
y	-2.50607	0.95089	-1.55518
z	-3.33263	4.02299	0.69036
μ [Debye]			4.75619

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23906259	Eh
Final Single Point Energy	-1406.32734579
Nuclear Repulsion	1897.90690409	Eh
Zero point vibrational energy	0.3112447	Eh
Dispersion correction	-0.082265018	Eh


Total enthalpy	-1405.992876	Eh
Final Gibbs free energy	-1406.05736621	Eh

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