/GSH GSH-H_tc_216_OptFreq

Title:	/GSH GSH-H_tc_216_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302633
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_216_OptFreq
N	-1.621730	1.649488	2.692652
H	-2.164424	1.300897	3.467069
C	-0.777912	2.787653	2.900278
H	-0.857649	3.491581	2.065467
C	0.691045	2.428028	3.101534
O	1.117050	1.299310	3.123461
C	-1.620741	0.837829	1.603262
C	-0.771079	1.215942	0.381045
O	-2.266844	-0.189626	1.564066
N	0.010564	0.025279	0.078303
H	-0.057879	2.011877	0.572802
C	-1.679958	1.623225	-0.778397
H	-0.482326	-0.851937	0.158255
H	-1.104082	1.685395	-1.699847
H	-2.462646	0.876348	-0.913755
O	1.535670	3.454885	3.235525
H	1.085364	4.306771	3.199065
H	-1.120279	3.323187	3.788956
S	-2.506305	3.202754	-0.458276
H	-1.521552	3.987487	-0.911059
C	1.346648	0.038578	0.056617
O	1.993878	1.096731	0.045364
C	2.044936	-1.301296	0.130458
H	1.352745	-2.106458	-0.117618
H	2.844914	-1.319955	-0.610502
C	2.601129	-1.563966	1.543081
H	2.864469	-2.618999	1.610932
H	1.829415	-1.376696	2.294047
C	3.864638	-0.796177	1.936075
H	4.181243	-1.134824	2.926088
N	3.635888	0.677035	2.028946
H	3.205967	1.007991	1.122652
H	2.919866	0.901909	2.737054
C	5.032280	-1.093664	0.997174
O	5.182489	-2.142452	0.447191
O	5.877423	-0.051258	0.911076
H	6.620074	-0.300625	0.342789
H	4.501613	1.175467	2.219947

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	1.431977
N1	C7	1.358515
N1	H2	1.007846
C3	C5	1.525670
C3	H4	1.094889
C3	H18	1.092593
C5	O16	1.336331
C5	O6	1.206634
C7	C8	1.535809
C7	O9	1.214351
C8	C12	1.528478
C8	N10	1.456124
C8	H11	1.085789
N10	C21	1.336326
N10	H13	1.009376
C12	S19	1.811143
C12	H15	1.090297
C12	H14	1.088379
O16	H17	0.964269
S19	H20	1.338117
C21	C23	1.512720
C21	O22	1.240452
C23	C26	1.540730
C23	H25	1.090566
C23	H24	1.090393
C26	C29	1.529836
C26	H28	1.092960
C26	H27	1.089517
C29	C34	1.527554
C29	N31	1.493755
C29	H30	1.093182
N31	H32	1.056283
N31	H33	1.031830
N31	H38	1.017052
C34	O36	1.344727
C34	O35	1.193734
O36	H37	0.967814

Total SCF energy

	Value	Units
Total Energy	-1406.24725918	Eh
Nuclear Repulsion	1876.92024248	Eh
Electronic Energy	-3283.16750166	Eh
One Electron Energy	-5637.62657962	Eh
Two Electron Energy	2354.45907796	Eh
Potential Energy	-2806.90722560	Eh
Kinetic Energy	1400.65996642	Eh
Virial Ratio	2.00398904
Dispersion correction	-0.081243043	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.31928	-0.96577	2.35352
y	-0.62666	1.83608	1.20943
z	0.87539	0.59789	1.47328
μ [Debye]			7.69804

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24725918	Eh
Final Single Point Energy	-1406.33331118
Nuclear Repulsion	1876.92024248	Eh
Zero point vibrational energy	0.31090727	Eh
Dispersion correction	-0.081243043	Eh


Total enthalpy	-1405.99865541	Eh
Final Gibbs free energy	-1406.06422279	Eh

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