/GSH GSH-H_cc_053_OptFreq

Title:	/GSH GSH-H_cc_053_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303452
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_053_OptFreq
N	-0.678709	-2.324184	-2.781945
H	-0.268955	-2.387875	-3.703009
C	-1.252252	-3.527141	-2.231038
H	-1.995198	-3.308038	-1.463946
C	-0.207709	-4.452167	-1.620507
O	0.949307	-4.163541	-1.449284
C	-0.303937	-1.220599	-2.110285
C	-0.772384	-1.039340	-0.653146
O	0.375243	-0.351016	-2.647231
N	0.009263	0.003419	-0.018038
H	-0.652039	-1.976016	-0.104490
C	-2.248262	-0.636607	-0.636314
H	-0.381522	0.933920	-0.072825
H	-2.362051	0.325535	-1.139915
H	-2.840822	-1.369619	-1.179845
O	-0.753571	-5.619800	-1.286653
H	-0.077931	-6.180725	-0.881386
H	-1.780484	-4.069524	-3.015598
S	-2.802272	-0.540463	1.087365
H	-4.098053	-0.357415	0.810986
C	1.367716	0.012576	-0.009675
O	1.997460	1.062924	0.004357
C	2.081791	-1.329477	0.039305
H	2.001682	-1.674726	1.074082
H	1.586968	-2.088825	-0.566787
C	3.556223	-1.210065	-0.334882
H	4.088030	-2.108873	-0.026342
H	4.001686	-0.365315	0.190787
C	3.807078	-1.048265	-1.836758
H	4.874843	-0.895517	-2.002886
N	3.081559	0.139900	-2.394323
H	2.103536	-0.113814	-2.655370
H	3.002558	0.867238	-1.668816
C	3.373060	-2.263589	-2.651266
O	2.615669	-2.200180	-3.582186
O	3.946771	-3.370449	-2.195583
H	3.606413	-4.125160	-2.695843
H	3.535322	0.504596	-3.228225

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	1.442066
N1	C7	1.345170
N1	H2	1.010106
C3	C5	1.522988
C3	H18	1.090295
C3	H4	1.090140
C5	O16	1.331462
C5	O6	1.204703
C7	C8	1.541282
C7	O9	1.227099
C8	C12	1.529932
C8	N10	1.449717
C8	H11	1.092185
N10	C21	1.358510
N10	H13	1.010716
C12	S19	1.813075
C12	H14	1.091915
C12	H15	1.088053
O16	H17	0.967144
S19	H20	1.337513
C21	C23	1.520989
C21	O22	1.224747
C23	C26	1.525852
C23	H24	1.093791
C23	H25	1.090324
C26	C29	1.531254
C26	H28	1.090123
C26	H27	1.088977
C29	C34	1.526043
C29	N31	1.499664
C29	H30	1.091354
N31	H32	1.043573
N31	H33	1.030350
N31	H38	1.017004
C34	O36	1.327377
C34	O35	1.201779
O36	H37	0.967312

Total SCF energy

	Value	Units
Total Energy	-1406.24611014	Eh
Nuclear Repulsion	1938.58342455	Eh
Electronic Energy	-3344.82953470	Eh
One Electron Energy	-5760.90659435	Eh
Two Electron Energy	2416.07705965	Eh
Potential Energy	-2806.92383813	Eh
Kinetic Energy	1400.67772799	Eh
Virial Ratio	2.00397549
Dispersion correction	-0.084392818	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.72536	-0.71720	1.00817
y	1.29412	-2.13477	-0.84065
z	-0.07124	-1.21661	-1.28784
μ [Debye]			4.67417

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24611014	Eh
Final Single Point Energy	-1406.33552527
Nuclear Repulsion	1938.58342455	Eh
Zero point vibrational energy	0.31108595	Eh
Dispersion correction	-0.084392818	Eh


Total enthalpy	-1406.00057464	Eh
Final Gibbs free energy	-1406.06584646	Eh

Report data

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