/GSH GSH-H_cc_019_OptFreq

Title:	/GSH GSH-H_cc_019_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303486
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_019_OptFreq
N	-1.513455	-0.959039	2.684931
H	-1.288807	-1.297842	3.609001
C	-2.369997	0.197870	2.614363
H	-2.819428	0.293995	1.626284
C	-1.651169	1.506194	2.960658
O	-0.486130	1.578242	3.237642
C	-0.804631	-1.561381	1.710194
C	-0.944342	-1.064067	0.264484
O	-0.036503	-2.483696	1.990255
N	0.021384	0.001583	0.031102
H	-1.914394	-0.589125	0.131565
C	-0.912212	-2.227089	-0.729608
H	-0.337858	0.942950	0.003257
H	-0.103812	-2.919426	-0.516845
H	-1.849840	-2.775153	-0.636557
O	-2.412523	2.599370	2.942367
H	-3.333818	2.412327	2.730984
H	-3.197922	0.067015	3.316521
S	-0.760317	-1.535657	-2.398271
H	-1.188321	-2.628636	-3.039319
C	1.395509	-0.011399	0.020279
O	2.008495	1.033378	0.027375
C	2.131958	-1.337706	-0.074873
H	1.525581	-2.166657	0.277070
H	2.291482	-1.505290	-1.143396
C	3.492292	-1.290478	0.621836
H	4.024368	-0.386518	0.324261
H	4.094745	-2.144074	0.299481
C	3.442573	-1.291563	2.152596
H	4.451592	-1.395618	2.549774
N	2.642567	-2.473010	2.649632
H	1.627704	-2.393068	2.407343
H	2.998903	-3.339373	2.247951
C	2.858511	-0.000081	2.729017
O	3.505843	0.987681	2.874049
O	1.562089	-0.167084	3.018668
H	1.101189	0.670410	3.224221
H	2.698164	-2.549444	3.664097

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	1.441209
N1	C7	1.347353
N1	H2	1.009534
C3	C5	1.532431
C3	H18	1.093439
C3	H4	1.089738
C5	O16	1.332302
C5	O6	1.199678
C7	C8	1.535226
C7	O9	1.232526
C8	C12	1.530317
C8	N10	1.456950
C8	H11	1.088227
N10	C21	1.374229
N10	H13	1.007969
C12	S19	1.812619
C12	H15	1.090036
C12	H14	1.085407
O16	H17	0.963562
S19	H20	1.337435
C21	C23	1.520033
C21	O22	1.211347
C23	C26	1.529099
C23	H25	1.093286
C23	H24	1.085687
C26	C29	1.531568
C26	H28	1.093384
C26	H27	1.090321
C29	C34	1.530136
C29	N31	1.510917
C29	H30	1.089356
N31	H32	1.046442
N31	H33	1.019268
N31	H38	1.018858
C34	O36	1.338842
C34	O35	1.189852
O36	H37	0.977792

Total SCF energy

	Value	Units
Total Energy	-1406.21429674	Eh
Nuclear Repulsion	1958.95461579	Eh
Electronic Energy	-3365.16891253	Eh
One Electron Energy	-5801.46802459	Eh
Two Electron Energy	2436.29911206	Eh
Potential Energy	-2806.85346753	Eh
Kinetic Energy	1400.63917079	Eh
Virial Ratio	2.00398042
Dispersion correction	-0.084582755	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.26187	-1.59995	-1.33808
y	-12.17234	8.69880	-3.47354
z	-1.50363	3.09242	1.58879
μ [Debye]			10.28727

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.21429674	Eh
Final Single Point Energy	-1406.30440342
Nuclear Repulsion	1958.95461579	Eh
Zero point vibrational energy	0.31085136	Eh
Dispersion correction	-0.084582755	Eh


Total enthalpy	-1405.96976326	Eh
Final Gibbs free energy	-1406.03469574	Eh

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