/GSH GSH-H_cc_016_OptFreq

Title:	/GSH GSH-H_cc_016_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303489
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_cc_016_OptFreq
N	-2.451030	-1.915742	-1.503408
H	-3.317726	-1.766490	-1.997552
C	-1.884384	-3.250339	-1.451889
H	-1.924623	-3.694878	-0.456741
C	-0.425821	-3.293100	-1.909817
O	0.388016	-4.012242	-1.403044
C	-2.034083	-0.849600	-0.758541
C	-0.841592	-1.046613	0.191210
O	-2.570861	0.234747	-0.810207
N	0.042012	0.085105	0.000610
H	-0.290684	-1.961015	0.003663
C	-1.386133	-1.083851	1.627928
H	-0.407661	0.992619	0.022499
H	-1.900319	-0.144918	1.836341
H	-2.118644	-1.883563	1.738632
O	-0.087677	-2.439712	-2.888117
H	-0.850848	-1.910476	-3.152010
H	-2.463713	-3.893682	-2.116171
S	-0.097588	-1.262197	2.880392
H	0.037765	-2.591110	2.796794
C	1.374749	0.107053	-0.041935
O	1.970477	1.200539	0.002836
C	2.193522	-1.158714	-0.216037
H	1.603927	-2.016543	-0.527522
H	2.852002	-0.932328	-1.058277
C	3.031300	-1.569640	1.010922
H	3.855706	-2.200562	0.669077
H	2.436040	-2.177376	1.687744
C	3.577442	-0.420934	1.856763
H	2.745920	0.094085	2.344595
N	4.248849	0.610230	1.006417
H	4.972798	0.204007	0.417265
H	3.439986	1.019229	0.413462
C	4.481488	-0.944490	2.964066
O	4.189877	-1.876285	3.649979
O	5.610976	-0.221745	3.077559
H	6.131174	-0.576150	3.813162
H	4.685669	1.332529	1.575808

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	1.450824
N1	C7	1.365771
N1	H2	1.008770
C3	C5	1.529357
C3	H18	1.091230
C3	H4	1.090667
C5	O16	1.341523
C5	O6	1.198463
C7	C8	1.537165
C7	O9	1.211036
C8	C12	1.536903
C8	N10	1.448403
C8	H11	1.083884
N10	C21	1.333597
N10	H13	1.013048
C12	S19	1.805775
C12	H14	1.090605
C12	H15	1.090122
O16	H17	0.965484
S19	H20	1.338402
C21	C23	1.517520
C21	O22	1.246037
C23	C26	1.541480
C23	H25	1.092801
C23	H24	1.086515
C26	C29	1.527496
C26	H27	1.092962
C26	H28	1.087090
C29	C34	1.522344
C29	N31	1.495719
C29	H30	1.093002
N31	H33	1.083114
N31	H38	1.018201
N31	H32	1.017949
C34	O36	1.345728
C34	O35	1.193212
O36	H37	0.968153

Total SCF energy

	Value	Units
Total Energy	-1406.22662612	Eh
Nuclear Repulsion	1864.84001829	Eh
Electronic Energy	-3271.06664442	Eh
One Electron Energy	-5612.91335501	Eh
Two Electron Energy	2341.84671059	Eh
Potential Energy	-2806.86070538	Eh
Kinetic Energy	1400.63407926	Eh
Virial Ratio	2.00399287
Dispersion correction	-0.081963327	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.40259	-0.51233	1.89026
y	-1.23222	1.84264	0.61042
z	-1.28538	1.16583	-0.11954
μ [Debye]			5.05810

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22662612	Eh
Final Single Point Energy	-1406.31344451
Nuclear Repulsion	1864.84001829	Eh
Zero point vibrational energy	0.31015477	Eh
Dispersion correction	-0.081963327	Eh


Total enthalpy	-1405.97985098	Eh
Final Gibbs free energy	-1406.04600522	Eh

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