/GSH GSH-H_tc_005_OptFreq

Title:	/GSH GSH-H_tc_005_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302836
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_005_OptFreq
N	-1.041099	1.682526	2.405281
H	-1.704845	1.756961	3.163108
C	0.207372	2.402268	2.550174
H	0.112390	3.153559	3.335312
C	1.395071	1.518167	2.914916
O	2.513951	1.951598	3.025210
C	-1.647212	1.257940	1.234749
C	-0.803985	1.211456	-0.049561
O	-2.786786	0.859114	1.248392
N	0.016987	0.007292	0.000256
H	-0.109664	2.046475	-0.106224
C	-1.709338	1.230240	-1.279294
H	-0.454029	-0.881608	-0.062907
H	-2.289193	2.153077	-1.274872
H	-2.428025	0.414000	-1.245343
O	1.137094	0.219554	3.084310
H	0.181519	0.086272	2.975744
H	0.489529	2.935627	1.643525
S	-0.777299	1.202394	-2.827934
H	-0.728742	-0.125377	-2.974925
C	1.360410	0.030863	-0.007556
O	1.986348	1.094162	0.009731
C	2.041819	-1.323774	0.005526
H	1.636069	-1.901148	0.841187
H	1.752024	-1.854248	-0.905665
C	3.568059	-1.290095	0.091994
H	3.990421	-0.769544	-0.771804
H	3.921681	-2.319865	0.046606
C	4.132342	-0.678506	1.383560
H	3.443162	-0.853060	2.212383
N	4.283044	0.805419	1.258844
H	3.499489	1.127837	0.638181
H	4.133585	1.270849	2.160242
C	5.449035	-1.344328	1.773731
O	5.555453	-2.525810	1.903612
O	6.441130	-0.454712	1.950813
H	7.242812	-0.933467	2.206134
H	5.194773	1.058956	0.885277

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	1.448345
N1	C7	1.384843
N1	H2	1.010149
C3	C5	1.524894
C3	H4	1.090826
C3	H18	1.089081
C5	O16	1.334782
C5	O6	1.204956
C7	C8	1.537090
C7	O9	1.207426
C8	C12	1.527174
C8	N10	1.458248
C8	H11	1.087451
N10	C21	1.343652
N10	H13	1.007963
C12	S19	1.807694
C12	H14	1.089899
C12	H15	1.088077
O16	H17	0.970914
S19	H20	1.336765
C21	C23	1.516420
C21	O22	1.233978
C23	C26	1.529058
C23	H24	1.093766
C23	H25	1.093459
C26	C29	1.536424
C26	H27	1.093394
C26	H28	1.089741
C29	C34	1.526182
C29	N31	1.496763
C29	H30	1.091964
N31	H32	1.050302
N31	H33	1.025418
N31	H38	1.017390
C34	O36	1.344257
C34	O35	1.193354
O36	H37	0.968034

Total SCF energy

	Value	Units
Total Energy	-1406.24301748	Eh
Nuclear Repulsion	1872.70250799	Eh
Electronic Energy	-3278.94552548	Eh
One Electron Energy	-5628.22632604	Eh
Two Electron Energy	2349.28080056	Eh
Potential Energy	-2806.88860403	Eh
Kinetic Energy	1400.64558655	Eh
Virial Ratio	2.00399632
Dispersion correction	-0.081706315	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.41643	0.41296	1.82940
y	-1.42789	1.34283	-0.08506
z	-1.87204	2.49134	0.61930
μ [Debye]			4.91394

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24301748	Eh
Final Single Point Energy	-1406.32981488
Nuclear Repulsion	1872.70250799	Eh
Zero point vibrational energy	0.3103479	Eh
Dispersion correction	-0.081706315	Eh


Total enthalpy	-1405.99517847	Eh
Final Gibbs free energy	-1406.06082437	Eh

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