/GSH GSH-H_ct_006_OptFreq

Title:	/GSH GSH-H_ct_006_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303127
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_ct_006_OptFreq
N	-3.156915	-1.339391	-0.672660
H	-2.998396	-2.309997	-0.463784
C	-4.519345	-0.915120	-0.887258
H	-4.527609	0.022284	-1.442481
C	-5.251419	-0.703429	0.428693
O	-4.775176	-0.904198	1.515428
C	-2.232676	-0.432739	-0.272224
C	-0.915925	-1.022927	0.255179
O	-2.409397	0.767274	-0.308399
N	0.027626	0.078092	0.278465
H	-0.577309	-1.793466	-0.442467
C	-1.128584	-1.645314	1.648418
H	-0.412962	0.991920	0.333183
H	-1.878161	-2.435087	1.597310
H	-0.199508	-2.109563	1.982450
O	-6.498123	-0.276186	0.220315
H	-6.926080	-0.154535	1.078731
H	-5.056073	-1.657630	-1.478057
S	-1.575739	-0.457395	2.929950
H	-2.862959	-0.338523	2.580109
C	1.348424	0.047121	0.235350
O	1.996716	1.113841	0.289982
C	2.062765	-1.283337	0.086142
H	1.461447	-2.080654	0.518806
H	2.120745	-1.499759	-0.986211
C	3.454466	-1.328464	0.735343
H	3.733775	-2.373679	0.866509
H	3.415413	-0.886874	1.733749
C	4.602187	-0.672738	-0.043520
H	5.543177	-0.918274	0.452716
N	4.467031	0.808780	-0.115354
H	3.390421	1.046893	0.053170
H	5.033638	1.281185	0.582480
C	4.714322	-1.169643	-1.481123
O	4.754046	-0.427919	-2.426081
O	4.771537	-2.496349	-1.540422
H	4.886056	-2.764025	-2.463912
H	4.744466	1.119390	-1.050794

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	1.443009
N1	C7	1.355206
N1	H2	1.005402
C3	C5	1.520682
C3	H18	1.090157
C3	H4	1.089526
C5	O16	1.334252
C5	O6	1.203374
C7	C8	1.536330
C7	O9	1.213495
C8	C12	1.540683
C8	N10	1.450198
C8	H11	1.093207
N10	C21	1.321864
N10	H13	1.015969
C12	S19	1.803725
C12	H15	1.091003
C12	H14	1.090055
O16	H17	0.966863
S19	H20	1.339199
C21	C23	1.517453
C21	O22	1.249463
C23	C26	1.536337
C23	H25	1.095510
C23	H24	1.088345
C26	C29	1.534232
C26	H28	1.092402
C26	H27	1.089813
C29	C34	1.525186
C29	N31	1.489404
C29	H30	1.091788
N31	H32	1.115431
N31	H38	1.023961
N31	H33	1.015471
C34	O36	1.329262
C34	O35	1.201948
O36	H37	0.968297

Total SCF energy

	Value	Units
Total Energy	-1406.25154606	Eh
Nuclear Repulsion	1773.96176744	Eh
Electronic Energy	-3180.21331349	Eh
One Electron Energy	-5432.99973184	Eh
Two Electron Energy	2252.78641835	Eh
Potential Energy	-2806.90789343	Eh
Kinetic Energy	1400.65634738	Eh
Virial Ratio	2.00399470
Dispersion correction	-0.078371245	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	10.10827	-6.12692	3.98135
y	-5.76142	4.16482	-1.59659
z	-0.33562	-0.56627	-0.90189
μ [Debye]			11.14156

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25154606	Eh
Final Single Point Energy	-1406.33479973
Nuclear Repulsion	1773.96176744	Eh
Zero point vibrational energy	0.30902026	Eh
Dispersion correction	-0.078371245	Eh


Total enthalpy	-1406.0021285	Eh
Final Gibbs free energy	-1406.06819039	Eh

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