/GSH GSH-H_tc_086_OptFreq

Title:	/GSH GSH-H_tc_086_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302757
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_086_OptFreq
N	-2.946208	1.357989	1.113523
H	-3.343941	1.429947	2.038377
C	-3.842327	0.912456	0.074261
H	-4.862615	1.009679	0.444063
C	-3.624353	-0.533981	-0.339551
O	-2.659942	-1.201053	-0.058908
C	-1.598906	1.400306	1.157995
C	-0.687172	1.292950	-0.076204
O	-1.064722	1.571142	2.257220
N	0.018629	0.031586	-0.005933
H	0.071316	2.053240	0.119874
C	-1.270109	1.580247	-1.460481
H	-0.525877	-0.804842	-0.134824
H	-1.954378	0.798292	-1.785049
H	-1.808637	2.529197	-1.447924
O	-4.635670	-0.961995	-1.093533
H	-4.458173	-1.871191	-1.370605
H	-3.789349	1.530891	-0.821953
S	-0.005990	1.595165	-2.752614
H	0.820383	2.470262	-2.167714
C	1.384385	0.003638	0.003796
O	2.067558	1.003241	-0.005594
C	2.027358	-1.377819	0.030463
H	1.955581	-1.789008	-0.980132
H	3.085167	-1.208782	0.230744
C	1.456437	-2.415945	1.000890
H	1.998046	-3.351226	0.824413
H	0.399864	-2.616822	0.797437
C	1.602226	-2.065075	2.489049
H	2.621040	-1.783293	2.749315
N	1.190473	-3.270580	3.296813
H	0.166590	-3.138191	3.423616
H	1.391071	-4.150657	2.825367
C	0.574704	-1.002569	2.905563
O	-0.529827	-1.385112	3.238384
O	1.014986	0.208672	2.807725
H	0.240981	0.860572	2.705991
H	1.623133	-3.283416	4.219775

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	1.442773
N1	C7	1.348700
N1	H2	1.009319
C3	C5	1.520175
C3	H18	1.090169
C3	H4	1.089584
C5	O16	1.332084
C5	O6	1.205750
C7	C8	1.538191
C7	O9	1.234031
C8	C12	1.529241
C8	N10	1.447112
C8	H11	1.091692
N10	C21	1.366077
N10	H13	1.006336
C12	S19	1.807713
C12	H15	1.091181
C12	H14	1.088587
O16	H17	0.966908
S19	H20	1.338206
C21	C23	1.523991
C21	O22	1.210793
C23	C26	1.531465
C23	H24	1.093403
C23	H25	1.089792
C26	C29	1.535898
C26	H27	1.095096
C26	H28	1.094574
C29	C34	1.535645
C29	N31	1.508398
C29	H30	1.088633
N31	H32	1.040165
N31	H38	1.019421
N31	H33	1.018350
C34	O36	1.292488
C34	O35	1.215359
O36	H37	1.017058

Total SCF energy

	Value	Units
Total Energy	-1406.21918707	Eh
Nuclear Repulsion	1925.46793733	Eh
Electronic Energy	-3331.68712441	Eh
One Electron Energy	-5736.01417858	Eh
Two Electron Energy	2404.32705417	Eh
Potential Energy	-2806.85394421	Eh
Kinetic Energy	1400.63475714	Eh
Virial Ratio	2.00398707
Dispersion correction	-0.082807005	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.37177	-3.29371	0.07806
y	-9.28913	4.67774	-4.61138
z	1.85989	0.42279	2.28269
μ [Debye]			13.08017

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.21918707	Eh
Final Single Point Energy	-1406.30734201
Nuclear Repulsion	1925.46793733	Eh
Zero point vibrational energy	0.31042622	Eh
Dispersion correction	-0.082807005	Eh


Total enthalpy	-1405.97395353	Eh
Final Gibbs free energy	-1406.03887576	Eh

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