/GSH GSH-H_tc_070_OptFreq

Title:	/GSH GSH-H_tc_070_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302772
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_070_OptFreq
N	-1.029091	1.939292	2.234257
H	-1.648564	2.433168	2.860878
C	0.390900	2.058230	2.485105
H	0.951889	2.328581	1.590645
C	1.017091	0.786890	3.044863
O	2.217978	0.633447	3.109137
C	-1.617340	1.752020	0.992602
C	-0.735745	1.241545	-0.159129
O	-2.790402	1.985890	0.836256
N	0.074845	0.100325	0.239356
H	-0.045928	2.043904	-0.433008
C	-1.596442	0.889512	-1.373909
H	-0.438005	-0.768826	0.317759
H	-2.257618	1.716480	-1.618977
H	-0.941237	0.708251	-2.226300
O	0.191146	-0.152159	3.467891
H	-0.719056	0.135194	3.288864
H	0.569218	2.847321	3.218676
S	-2.560681	-0.626029	-1.153773
H	-3.493739	-0.096254	-0.355177
C	1.411457	0.043739	0.086066
O	2.078815	1.038118	-0.211257
C	2.031002	-1.317183	0.353192
H	1.788993	-1.608510	1.379577
H	1.528978	-2.040008	-0.295156
C	3.535850	-1.393444	0.101996
H	3.783342	-0.934503	-0.858750
H	3.826790	-2.441380	0.035398
C	4.414686	-0.786593	1.197828
H	4.133106	-1.198713	2.169113
N	4.251217	0.703903	1.292306
H	5.155800	1.171698	1.311263
H	3.659507	1.027544	0.498443
C	5.874573	-1.176703	0.972721
O	6.214459	-2.298879	0.755330
O	6.711265	-0.125768	1.069645
H	7.618231	-0.438404	0.942249
H	3.697426	0.935668	2.130789

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	1.446874
N1	C7	1.386656
N1	H2	1.010106
C3	C5	1.523729
C3	H18	1.092057
C3	H4	1.089889
C5	O16	1.320209
C5	O6	1.212355
C7	C8	1.537621
C7	O9	1.206322
C8	C12	1.529842
C8	N10	1.455414
C8	H11	1.092995
N10	C21	1.346563
N10	H13	1.012218
C12	S19	1.809719
C12	H15	1.090284
C12	H14	1.086779
O16	H17	0.971128
S19	H20	1.337540
C21	C23	1.518980
C21	O22	1.233919
C23	C26	1.527574
C23	H24	1.094032
C23	H25	1.093096
C26	C29	1.530186
C26	H27	1.093120
C26	H28	1.089611
C29	C34	1.527786
C29	N31	1.502407
C29	H30	1.092028
N31	H33	1.041673
N31	H38	1.031239
N31	H32	1.018559
C34	O36	1.346816
C34	O35	1.192502
O36	H37	0.967759

Total SCF energy

	Value	Units
Total Energy	-1406.24692225	Eh
Nuclear Repulsion	1872.02251744	Eh
Electronic Energy	-3278.26943969	Eh
One Electron Energy	-5626.87676150	Eh
Two Electron Energy	2348.60732181	Eh
Potential Energy	-2806.90066859	Eh
Kinetic Energy	1400.65374633	Eh
Virial Ratio	2.00399326
Dispersion correction	-0.083215430	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.66427	-1.35222	2.31205
y	1.84008	-0.75468	1.08540
z	-1.39486	2.16202	0.76716
μ [Debye]			6.77864

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24692225	Eh
Final Single Point Energy	-1406.33684667
Nuclear Repulsion	1872.02251744	Eh
Zero point vibrational energy	0.31141579	Eh
Dispersion correction	-0.083215430	Eh


Total enthalpy	-1406.00013213	Eh
Final Gibbs free energy	-1406.06509968	Eh

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