/GSH GSH-H_cc_058_OptFreq

Title:	/GSH GSH-H_cc_058_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303447
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_cc_058_OptFreq
N	-1.619183	0.206345	2.371026
H	-2.395279	0.378197	2.991488
C	-0.312870	0.578840	2.854945
H	0.260582	1.167920	2.143774
C	0.573436	-0.559161	3.330198
O	1.781755	-0.565755	3.199065
C	-2.032111	-0.489082	1.259760
C	-1.038824	-0.961245	0.180529
O	-3.205349	-0.755555	1.123784
N	0.024371	0.034787	-0.004151
H	-1.634997	-0.998924	-0.731977
C	-0.583829	-2.391429	0.492445
H	-0.331173	0.978523	-0.084232
H	-0.116512	-2.453577	1.475176
H	0.142079	-2.710756	-0.250136
O	-0.094455	-1.529578	3.935234
H	0.529250	-2.189661	4.269771
H	-0.463873	1.212375	3.733275
S	-1.889063	-3.629138	0.336122
H	-2.804354	-3.028117	1.103872
C	1.371004	0.047570	-0.012078
O	1.938824	1.148254	0.010749
C	2.188119	-1.231424	-0.087658
H	1.948202	-1.879473	0.754696
H	1.881495	-1.761707	-0.990876
C	3.698195	-0.992564	-0.159732
H	3.924561	-0.210290	-0.887057
H	4.171442	-1.908189	-0.513710
C	4.354388	-0.654775	1.181042
H	4.126491	-1.430875	1.914264
N	3.879316	0.650900	1.731660
H	4.701376	1.217701	1.967922
H	3.277046	1.114987	1.011078
C	5.873195	-0.540342	1.076016
O	6.469897	0.447256	1.416561
O	6.421532	-1.645207	0.590026
H	7.382578	-1.531897	0.553481
H	3.274802	0.493903	2.543510

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	1.442007
N1	C7	1.374424
N1	H2	1.008380
C3	C5	1.518700
C3	H18	1.093450
C3	H4	1.087027
C5	O16	1.324332
C5	O6	1.215432
C7	C8	1.540875
C7	O9	1.210779
C8	C12	1.532886
C8	N10	1.468526
C8	H11	1.090646
N10	C21	1.346717
N10	H13	1.011663
C12	S19	1.805546
C12	H14	1.089958
C12	H15	1.086434
O16	H17	0.967798
S19	H20	1.337320
C21	C23	1.519610
C21	O22	1.238728
C23	C26	1.530548
C23	H25	1.091339
C23	H24	1.089536
C26	C29	1.530479
C26	H27	1.091877
C26	H28	1.089785
C29	C34	1.526729
C29	N31	1.494544
C29	H30	1.091734
N31	H33	1.047542
N31	H32	1.026092
N31	H38	1.024298
C34	O36	1.325740
C34	O35	1.203069
O36	H37	0.968393

Total SCF energy

	Value	Units
Total Energy	-1406.22453324	Eh
Nuclear Repulsion	1871.23411611	Eh
Electronic Energy	-3277.45864935	Eh
One Electron Energy	-5625.07429215	Eh
Two Electron Energy	2347.61564281	Eh
Potential Energy	-2806.86506805	Eh
Kinetic Energy	1400.64053481	Eh
Virial Ratio	2.00398675
Dispersion correction	-0.082632940	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.41126	-2.44662	2.96464
y	1.13586	-0.57778	0.55808
z	-0.77474	1.86918	1.09444
μ [Debye]			8.15689

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22453324	Eh
Final Single Point Energy	-1406.31211276
Nuclear Repulsion	1871.23411611	Eh
Zero point vibrational energy	0.3114955	Eh
Dispersion correction	-0.082632940	Eh


Total enthalpy	-1405.97669531	Eh
Final Gibbs free energy	-1406.04194898	Eh

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