/GSH GSH-H_tc_165_OptFreq

Title:	/GSH GSH-H_tc_165_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302682
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_165_OptFreq
N	0.079783	3.149740	1.652134
H	0.318019	3.417449	2.597700
C	0.726875	3.931299	0.628242
H	0.514119	3.546614	-0.365789
C	2.238046	3.946934	0.802121
O	2.844355	3.389754	1.686120
C	-0.223151	1.826443	1.582965
C	-0.721724	1.217930	0.256602
O	-0.205708	1.119345	2.575680
N	0.009285	-0.019753	0.046795
H	-0.562198	1.881726	-0.592158
C	-2.218707	0.936469	0.418991
H	-0.507101	-0.883717	0.003481
H	-2.380383	0.395779	1.352724
H	-2.756488	1.881133	0.486666
O	2.813171	4.685230	-0.143764
H	3.766641	4.712671	0.012444
H	0.374791	4.964965	0.652649
S	-2.923254	-0.109197	-0.872704
H	-2.692148	0.712673	-1.904337
C	1.339167	-0.000178	0.033551
O	1.954013	1.078343	-0.003007
C	2.103193	-1.291195	0.198394
H	1.544072	-2.146019	-0.183000
H	3.011600	-1.201291	-0.398158
C	2.449012	-1.549647	1.686456
H	3.307645	-2.224574	1.727894
H	1.621414	-2.066630	2.171650
C	2.714460	-0.308806	2.554229
H	1.784384	0.243551	2.708636
N	3.682283	0.642211	1.931026
H	4.620615	0.247445	1.897044
H	3.300693	0.900954	0.989476
C	3.293245	-0.699429	3.904593
O	4.390679	-0.361142	4.260544
O	2.450105	-1.453315	4.601033
H	2.859471	-1.679976	5.448489
H	3.727294	1.514118	2.461923

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	1.441498
N1	C7	1.359290
N1	H2	1.011197
C3	C5	1.521222
C3	H18	1.092256
C3	H4	1.086897
C5	O16	1.330619
C5	O6	1.208104
C7	C8	1.542110
C7	O9	1.218924
C8	C12	1.531845
C8	N10	1.452671
C8	H11	1.089251
N10	C21	1.330092
N10	H13	1.007454
C12	S19	1.805071
C12	H14	1.091028
C12	H15	1.089118
O16	H17	0.966571
S19	H20	1.339084
C21	C23	1.509183
C21	O22	1.242006
C23	C26	1.549425
C23	H25	1.090486
C23	H24	1.090322
C26	C29	1.537263
C26	H27	1.092929
C26	H28	1.089772
C29	C34	1.520218
C29	N31	1.493150
C29	H30	1.092694
N31	H33	1.048368
N31	H38	1.021812
N31	H32	1.018559
C34	O36	1.328254
C34	O35	1.202290
O36	H37	0.968059

Total SCF energy

	Value	Units
Total Energy	-1406.25010478	Eh
Nuclear Repulsion	1897.34466069	Eh
Electronic Energy	-3303.59476547	Eh
One Electron Energy	-5678.53823223	Eh
Two Electron Energy	2374.94346676	Eh
Potential Energy	-2806.92685641	Eh
Kinetic Energy	1400.67675163	Eh
Virial Ratio	2.00397904
Dispersion correction	-0.081798151	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.58351	0.03359	1.61710
y	-2.75397	2.44937	-0.30461
z	-3.58558	3.11398	-0.47160
μ [Debye]			4.35102

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25010478	Eh
Final Single Point Energy	-1406.33719986
Nuclear Repulsion	1897.34466069	Eh
Zero point vibrational energy	0.3111904	Eh
Dispersion correction	-0.081798151	Eh


Total enthalpy	-1406.00169344	Eh
Final Gibbs free energy	-1406.06738045	Eh

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