/GSH GSH-H_tt_100_OptFreq

Title:	/GSH GSH-H_tt_100_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302379
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_100_OptFreq
N	-0.052175	3.321020	1.245107
H	-0.305241	3.705784	0.350209
C	0.474322	4.225036	2.251484
H	-0.146726	5.116169	2.310062
C	1.889279	4.675105	1.918523
O	2.195291	5.794070	1.632388
C	-0.079178	1.990328	1.403282
C	-0.711395	1.198151	0.246716
O	0.300412	1.422839	2.424956
N	0.011863	-0.041145	0.081407
H	-0.663198	1.788912	-0.672754
C	-2.173902	0.916205	0.615828
H	-0.523395	-0.894456	0.041951
H	-2.213677	0.480541	1.616021
H	-2.729609	1.852570	0.640692
O	2.787045	3.657086	1.966519
H	3.633367	4.033899	1.685654
H	0.463050	3.706977	3.209545
S	-2.996006	-0.281318	-0.456680
H	-2.902843	0.419188	-1.594290
C	1.352140	-0.051024	0.039866
O	1.995598	0.997659	-0.042753
C	2.032300	-1.380474	0.275110
H	1.423158	-2.201567	-0.106031
H	2.980925	-1.386600	-0.262794
C	2.239738	-1.594463	1.786610
H	2.548139	-2.625846	1.955680
H	1.292059	-1.453689	2.312109
C	3.299033	-0.718399	2.465619
H	3.365405	-1.019739	3.513659
N	2.967443	0.733492	2.436301
H	2.950260	1.065643	1.452652
H	2.013828	0.939787	2.778495
C	4.697329	-0.844868	1.870184
O	5.374956	0.107437	1.595450
O	5.058424	-2.117953	1.728971
H	5.964223	-2.148499	1.388531
H	3.655383	1.283786	2.944134

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	1.451633
N1	C7	1.340332
N1	H2	1.006443
C3	C5	1.521686
C3	H18	1.089217
C3	H4	1.087773
C5	O16	1.358179
C5	O6	1.194822
C7	C8	1.537819
C7	O9	1.228800
C8	C12	1.534491
C8	N10	1.444397
C8	H11	1.093959
N10	C21	1.340957
N10	H13	1.008066
C12	S19	1.805600
C12	H14	1.091683
C12	H15	1.089132
O16	H17	0.968057
S19	H20	1.339233
C21	C23	1.511752
C21	O22	1.233126
C23	C26	1.540602
C23	H24	1.091108
C23	H25	1.090535
C26	C29	1.533182
C26	H28	1.092731
C26	H27	1.089700
C29	C34	1.525047
C29	N31	1.489563
C29	H30	1.092520
N31	H32	1.038357
N31	H33	1.033942
N31	H38	1.016848
C34	O36	1.330818
C34	O35	1.200642
O36	H37	0.968145

Total SCF energy

	Value	Units
Total Energy	-1406.25409310	Eh
Nuclear Repulsion	1879.79324149	Eh
Electronic Energy	-3286.04733459	Eh
One Electron Energy	-5643.05239755	Eh
Two Electron Energy	2357.00506296	Eh
Potential Energy	-2806.92738362	Eh
Kinetic Energy	1400.67329052	Eh
Virial Ratio	2.00398437
Dispersion correction	-0.081141574	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.43523	2.84808	0.41285
y	-5.48395	3.98110	-1.50285
z	2.17954	-1.47808	0.70146
μ [Debye]			4.34422

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.2540931	Eh
Final Single Point Energy	-1406.34065993
Nuclear Repulsion	1879.79324149	Eh
Zero point vibrational energy	0.31122528	Eh
Dispersion correction	-0.081141574	Eh


Total enthalpy	-1406.00514308	Eh
Final Gibbs free energy	-1406.07067883	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License