/GSH GSH-H_tc_047_OptFreq

Title:	/GSH GSH-H_tc_047_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302795
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_047_OptFreq
N	-1.179465	1.783217	-3.052545
H	-0.954231	1.754696	-4.037654
C	-2.236060	2.691423	-2.685416
H	-2.956791	2.237223	-2.001607
C	-2.972753	3.106263	-3.942487
O	-2.637762	2.804372	-5.055675
C	-0.386711	1.066144	-2.238204
C	-0.719076	1.078245	-0.726990
O	0.516800	0.362945	-2.671139
N	0.002743	-0.017737	-0.097926
H	-1.776225	0.815440	-0.633482
C	-0.519559	2.438226	-0.015521
H	-0.407875	-0.920171	-0.267842
H	-1.486296	2.929367	0.093138
H	-0.147185	2.248294	0.987879
O	-4.030972	3.868569	-3.648364
H	-4.450416	4.132186	-4.478524
H	-1.853036	3.604288	-2.219137
S	0.526640	3.663928	-0.828340
H	1.670484	2.985746	-0.697384
C	1.361944	-0.022092	-0.014894
O	2.050740	0.976276	0.060973
C	2.028576	-1.392812	-0.069564
H	2.652494	-1.514367	0.817929
H	1.310049	-2.210676	-0.101580
C	2.891832	-1.353691	-1.333397
H	3.586483	-0.515259	-1.223517
H	2.254904	-1.134669	-2.196618
C	3.697148	-2.624861	-1.587208
H	4.307958	-2.898467	-0.726079
N	4.644824	-2.337024	-2.733953
H	4.107799	-2.087813	-3.568004
H	5.252164	-1.551163	-2.496903
C	2.807382	-3.807758	-1.946250
O	2.135123	-4.378889	-1.146086
O	2.862109	-4.084685	-3.263762
H	2.252498	-4.811293	-3.459788
H	5.221930	-3.143771	-2.974781

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	1.440838
N1	C7	1.343802
N1	H2	1.010932
C3	C5	1.514938
C3	H18	1.094279
C3	H4	1.092404
C5	O16	1.336954
C5	O6	1.201060
C7	C8	1.547379
C7	O9	1.224032
C8	C12	1.547754
C8	N10	1.455308
C8	H11	1.093332
N10	C21	1.361742
N10	H13	1.005915
C12	S19	1.804869
C12	H14	1.089774
C12	H15	1.086990
O16	H17	0.966743
S19	H20	1.336211
C21	C23	1.525208
C21	O22	1.215292
C23	C26	1.531018
C23	H24	1.091647
C23	H25	1.089132
C26	C29	1.526049
C26	H28	1.094897
C26	H27	1.094341
C29	C34	1.523102
C29	N31	1.515244
C29	H30	1.090638
N31	H32	1.022811
N31	H33	1.021094
N31	H38	1.020730
C34	O36	1.347413
C34	O35	1.190960
O36	H37	0.968510

Total SCF energy

	Value	Units
Total Energy	-1406.20755705	Eh
Nuclear Repulsion	1784.76210149	Eh
Electronic Energy	-3190.96965854	Eh
One Electron Energy	-5456.08065247	Eh
Two Electron Energy	2265.11099393	Eh
Potential Energy	-2806.83583412	Eh
Kinetic Energy	1400.62827707	Eh
Virial Ratio	2.00398341
Dispersion correction	-0.078474682	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	8.09827	-4.00521	4.09306
y	-6.59089	2.05384	-4.53706
z	3.45571	-4.64396	-1.18826
μ [Debye]			15.82256

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.20755705	Eh
Final Single Point Energy	-1406.29087535
Nuclear Repulsion	1784.76210149	Eh
Zero point vibrational energy	0.31046625	Eh
Dispersion correction	-0.078474682	Eh


Total enthalpy	-1405.95528094	Eh
Final Gibbs free energy	-1406.02247456	Eh

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