/GSH GSH-H_tc_233_OptFreq

Title:	/GSH GSH-H_tc_233_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302616
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_233_OptFreq
N	-1.144139	1.762706	-2.282179
H	-1.780145	1.821596	-3.063373
C	0.262847	1.786285	-2.577134
H	0.466515	2.582965	-3.298732
C	0.818353	0.509341	-3.185674
O	1.968491	0.151297	-3.053176
C	-1.756483	1.303293	-1.146642
C	-0.934945	1.102391	0.141907
O	-2.949879	1.103635	-1.120087
N	0.031458	-0.005867	0.003309
H	-1.682566	0.745990	0.849423
C	-0.375629	2.408709	0.712230
H	-0.397771	-0.917598	0.018783
H	0.223051	2.190174	1.595735
H	0.262737	2.942502	0.016149
O	-0.072109	-0.163517	-3.905467
H	0.365677	-0.925366	-4.310996
H	0.857003	2.005574	-1.695047
S	-1.701779	3.488964	1.296357
H	-2.294571	3.687774	0.112945
C	1.368228	0.011402	0.005665
O	2.042488	1.048846	0.018932
C	2.037821	-1.359016	-0.040377
H	1.444912	-2.070166	0.536075
H	2.016793	-1.705209	-1.078648
C	3.469903	-1.330100	0.511779
H	3.709389	-2.309086	0.929750
H	3.534391	-0.615466	1.333204
C	4.556550	-0.988967	-0.521673
H	5.503497	-0.816728	-0.007106
N	4.200584	0.247483	-1.275674
H	3.756186	-0.019885	-2.169389
H	3.469676	0.785948	-0.735220
C	4.719613	-2.109593	-1.556637
O	4.327291	-1.977690	-2.679809
O	5.273706	-3.243087	-1.129032
H	5.596736	-3.189633	-0.223225
H	5.011386	0.824357	-1.482205

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	1.437764
N1	C7	1.369478
N1	H2	1.009077
C3	C5	1.519702
C3	H4	1.094022
C3	H18	1.085904
C5	O16	1.328067
C5	O6	1.211845
C7	C8	1.541313
C7	O9	1.210274
C8	C12	1.531199
C8	N10	1.476950
C8	H11	1.089283
N10	C21	1.336884
N10	H13	1.007835
C12	S19	1.807437
C12	H14	1.089383
C12	H15	1.084885
O16	H17	0.967742
S19	H20	1.338429
C21	C23	1.525949
C21	O22	1.237373
C23	C26	1.535113
C23	H25	1.094668
C23	H24	1.090675
C26	C29	1.537920
C26	H27	1.091085
C26	H28	1.090688
C29	C34	1.534126
C29	N31	1.491321
C29	H30	1.091400
N31	H33	1.056533
N31	H32	1.033297
N31	H38	1.016287
C34	O36	1.332169
C34	O35	1.197009
O36	H37	0.963168

Total SCF energy

	Value	Units
Total Energy	-1406.22202996	Eh
Nuclear Repulsion	1877.75496591	Eh
Electronic Energy	-3283.97699586	Eh
One Electron Energy	-5638.79088297	Eh
Two Electron Energy	2354.81388711	Eh
Potential Energy	-2806.85590021	Eh
Kinetic Energy	1400.63387026	Eh
Virial Ratio	2.00398974
Dispersion correction	-0.082552906	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	8.69920	-4.62039	4.07881
y	-1.57472	0.24175	-1.33296
z	4.54094	-4.09275	0.44820
μ [Debye]			10.96644

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22202996	Eh
Final Single Point Energy	-1406.30945368
Nuclear Repulsion	1877.75496591	Eh
Zero point vibrational energy	0.31063309	Eh
Dispersion correction	-0.082552906	Eh


Total enthalpy	-1405.97485372	Eh
Final Gibbs free energy	-1406.04056882	Eh

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