CARBOXIN_3

Title:	CARBOXIN_3
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285705
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C12H14NO2S
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

30
CARBOXIN_3
S	2.452940	-1.498985	-0.485479
O	3.238111	1.434428	0.117960
O	-0.324221	-1.608807	0.348934
N	-0.930880	0.421455	-0.320374
C	3.949135	-0.895181	0.302285
C	4.253592	0.484191	-0.235565
C	1.438610	-0.087837	-0.136501
C	1.950408	1.145667	0.150543
C	0.035510	-0.412484	-0.022399
C	1.181095	2.344036	0.615972
C	-2.341739	0.200377	-0.156605
C	-3.165777	0.438859	-1.244398
C	-2.854440	-0.192362	1.068890
C	-4.533491	0.273090	-1.101039
C	-4.222648	-0.363241	1.196796
C	-5.060769	-0.130949	0.116092
H	4.746584	-1.583450	0.028436
H	3.843099	-0.890290	1.386212
H	5.162248	0.889368	0.204688
H	4.355592	0.471348	-1.320261
H	1.815084	2.911521	1.293370
H	0.259171	2.087100	1.129434
H	0.953787	2.997611	-0.229395
H	-0.656507	1.282426	-0.763794
H	-2.744917	0.742174	-2.195150
H	-2.199164	-0.359778	1.913118
H	-5.185597	0.455756	-1.944359
H	-4.634811	-0.671280	2.148201
H	-6.129074	-0.261908	0.224409
H	0.466777	-2.141268	0.540498

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
S1	C5	1.795481
S1	C7	1.772566
O2	C6	1.434968
O2	C8	1.320085
O3	C9	1.303259
O3	H30	0.972568
N4	C11	1.437435
N4	C9	1.310783
N4	H24	1.006565
C5	C6	1.511504
C5	H18	1.089112
C5	H17	1.088408
C6	H20	1.089557
C6	H19	1.087955
C7	C9	1.444681
C7	C8	1.365966
C8	C10	1.498184
C10	H23	1.092463
C10	H21	1.087589
C10	H22	1.086095
C11	C12	1.385354
C11	C13	1.385260
C12	C14	1.385162
C12	H25	1.083075
C13	C15	1.384757
C13	H26	1.081728
C14	C16	1.386606
C14	H27	1.081572
C15	C16	1.387201
C15	H28	1.081637
C16	H29	1.081739

Total SCF energy

	Value	Units
Total Energy	-1068.93628271	Eh
Nuclear Repulsion	1195.65246064	Eh
Electronic Energy	-2264.58874335	Eh
One Electron Energy	-3817.14970627	Eh
Two Electron Energy	1552.56096292	Eh
Potential Energy	-2134.30317104	Eh
Kinetic Energy	1065.36688833	Eh
Virial Ratio	2.00335039
Dispersion correction	-0.011864609	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.03128	1.13507	1.16635
y	5.89986	-5.39493	0.50493
z	2.47948	-2.24798	0.23150
μ [Debye]			3.28366

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.93628271	Eh
Final Single Point Energy	-1068.94816571
Nuclear Repulsion	1195.65246064	Eh
Zero point vibrational energy	0.24719034	Eh
Dispersion correction	-0.011864609	Eh


Total enthalpy	-1068.68547936	Eh
Final Gibbs free energy	-1068.7418652	Eh

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