/GSH GSH-H_tt_320_OptFreq

Title:	/GSH GSH-H_tt_320_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302169
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_tt_320_OptFreq
N	0.255775	2.125885	2.156799
H	1.015631	2.268990	1.511861
C	0.423887	2.429767	3.550262
H	0.531701	3.504058	3.730340
C	1.629045	1.750410	4.160022
O	2.472941	1.126253	3.547167
C	-0.876007	1.524820	1.696783
C	-0.832777	1.155380	0.203254
O	-1.835638	1.271473	2.392041
N	0.015178	-0.017584	0.029009
H	-0.390817	1.978524	-0.361260
C	-2.237657	0.871560	-0.324919
H	-0.471553	-0.902554	0.112037
H	-2.892034	1.690706	-0.034913
H	-2.210900	0.816587	-1.410994
O	1.679294	1.940319	5.470186
H	2.471621	1.516149	5.826866
H	-0.471475	2.107209	4.083614
S	-2.929383	-0.682848	0.321082
H	-3.137962	-1.258429	-0.868561
C	1.342620	0.020236	-0.052637
O	1.973636	1.090220	-0.075211
C	2.030807	-1.333975	-0.112867
H	1.692808	-1.928737	0.740935
H	1.665394	-1.849660	-1.004432
C	3.557802	-1.293035	-0.161753
H	3.898474	-0.649561	-0.977127
H	3.912091	-2.300125	-0.382018
C	4.234902	-0.853439	1.143134
H	3.778181	-1.358919	1.995757
N	4.130480	0.620343	1.352684
H	3.428312	1.001086	0.670733
H	3.763279	0.848245	2.284714
C	5.726952	-1.175900	1.131409
O	6.572968	-0.320724	1.133234
O	5.949664	-2.483370	1.111210
H	6.904677	-2.642087	1.094263
H	5.064324	1.024466	1.225956

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	1.436087
N1	C7	1.361552
N1	H2	1.006879
C3	C5	1.511866
C3	H4	1.094602
C3	H18	1.090954
C5	O16	1.324809
C5	O6	1.215452
C7	C8	1.539150
C7	O9	1.211800
C8	C12	1.527484
C8	N10	1.457818
C8	H11	1.091591
N10	C21	1.330488
N10	H13	1.013397
C12	S19	1.819886
C12	H14	1.087802
C12	H15	1.087794
O16	H17	0.966914
S19	H20	1.337927
C21	C23	1.520236
C21	O22	1.242400
C23	C26	1.528326
C23	H24	1.094058
C23	H25	1.092861
C26	C29	1.534418
C26	H27	1.093138
C26	H28	1.090077
C29	C34	1.526542
C29	N31	1.492263
C29	H30	1.091362
N31	H32	1.050268
N31	H33	1.027354
N31	H38	1.025397
C34	O36	1.326456
C34	O35	1.202943
O36	H37	0.968260

Total SCF energy

	Value	Units
Total Energy	-1406.26412568	Eh
Nuclear Repulsion	1829.77723576	Eh
Electronic Energy	-3236.04136143	Eh
One Electron Energy	-5543.66750104	Eh
Two Electron Energy	2307.62613961	Eh
Potential Energy	-2806.93945000	Eh
Kinetic Energy	1400.67532432	Eh
Virial Ratio	2.00399008
Dispersion correction	-0.078542286	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.62497	0.26689	2.89186
y	-1.76780	1.02110	-0.74671
z	-6.35835	5.83467	-0.52368
μ [Debye]			7.70742

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.26412568	Eh
Final Single Point Energy	-1406.34798284
Nuclear Repulsion	1829.77723576	Eh
Zero point vibrational energy	0.31069026	Eh
Dispersion correction	-0.078542286	Eh


Total enthalpy	-1406.0134097	Eh
Final Gibbs free energy	-1406.07910478	Eh

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