/GSH GSH-H_tc_153_OptFreq

Title:	/GSH GSH-H_tc_153_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302693
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_153_OptFreq
N	-2.339006	0.452221	1.731543
H	-3.296989	0.519136	2.043406
C	-1.333119	0.123152	2.718701
H	-0.426244	0.713081	2.604105
C	-0.926624	-1.350031	2.688227
O	-0.035603	-1.806447	3.362179
C	-2.158130	1.056151	0.498007
C	-0.725447	1.286278	0.000202
O	-3.120736	1.369699	-0.160352
N	0.005887	0.022397	-0.002957
H	-0.215707	1.942025	0.711992
C	-0.720245	1.978279	-1.361382
H	-0.480495	-0.842091	-0.172311
H	0.299189	1.956161	-1.743955
H	-1.371238	1.458482	-2.062287
O	-1.615223	-2.130921	1.858830
H	-2.310875	-1.593216	1.447586
H	-1.713868	0.331043	3.720170
S	-1.164547	3.724390	-1.267440
H	-2.481275	3.541627	-1.130858
C	1.363421	0.009956	0.018278
O	2.038219	1.022852	0.004375
C	1.999034	-1.367457	0.136427
H	1.450811	-1.964424	0.869634
H	1.908849	-1.888465	-0.819638
C	3.479159	-1.280153	0.511776
H	4.053685	-0.887490	-0.328702
H	3.824991	-2.298423	0.714794
C	3.772073	-0.393629	1.736116
H	3.935684	0.641813	1.452996
N	5.036369	-0.907895	2.399761
H	4.836033	-1.806581	2.848445
H	5.780924	-1.039679	1.713743
C	2.657327	-0.446320	2.778220
O	1.909193	0.462453	2.979643
O	2.623800	-1.643928	3.368329
H	1.734176	-1.756382	3.771350
H	5.374278	-0.264273	3.117126

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	1.447265
N1	C7	1.385301
N1	H2	1.009687
C3	C5	1.528540
C3	H18	1.091388
C3	H4	1.087920
C5	O16	1.331111
C5	O6	1.206833
C7	C8	1.534063
C7	O9	1.207625
C8	C12	1.527352
C8	N10	1.460224
C8	H11	1.093839
N10	C21	1.357757
N10	H13	1.006274
C12	S19	1.804199
C12	H14	1.089081
C12	H15	1.088691
O16	H17	0.970660
S19	H20	1.336349
C21	C23	1.521588
C21	O22	1.217170
C23	C26	1.529470
C23	H24	1.092937
C23	H25	1.092540
C26	C29	1.539718
C26	H28	1.094390
C26	H27	1.091177
C29	C34	1.526897
C29	N31	1.517675
C29	H30	1.085848
N31	H32	1.024250
N31	H38	1.021295
N31	H33	1.020955
C34	O36	1.335521
C34	O35	1.194213
O36	H37	0.983109

Total SCF energy

	Value	Units
Total Energy	-1406.20954299	Eh
Nuclear Repulsion	1915.62238747	Eh
Electronic Energy	-3321.83193046	Eh
One Electron Energy	-5715.70018186	Eh
Two Electron Energy	2393.86825140	Eh
Potential Energy	-2806.82841950	Eh
Kinetic Energy	1400.61887651	Eh
Virial Ratio	2.00399157
Dispersion correction	-0.083110119	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	12.01758	-6.61052	5.40707
y	-6.59052	3.71097	-2.87955
z	-0.63209	2.54010	1.90800
μ [Debye]			16.30889

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.20954299	Eh
Final Single Point Energy	-1406.29887373
Nuclear Repulsion	1915.62238747	Eh
Zero point vibrational energy	0.3106505	Eh
Dispersion correction	-0.083110119	Eh


Total enthalpy	-1405.96356799	Eh
Final Gibbs free energy	-1406.02882412	Eh

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