carboxin_CONF8_octanol

Title:	carboxin_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423248
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H13NO2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

29
carboxin_CONF8_octanol
S	2.115710	-0.993381	1.271835
O	1.907214	0.050119	-1.676279
O	0.744111	1.335587	2.628824
N	-1.064502	1.044965	1.332058
C	3.217945	-1.282846	-0.125482
C	2.441569	-1.237495	-1.421029
C	1.112379	0.271928	0.555901
C	1.162005	0.657395	-0.731196
C	0.265513	0.931043	1.581700
C	0.451329	1.833768	-1.311170
C	-1.843207	0.396389	0.356820
C	-1.640986	-0.940894	0.023899
C	-2.876331	1.105287	-0.248393
C	-2.442330	-1.542131	-0.933512
C	-3.690025	0.488625	-1.187451
C	-3.469580	-0.833784	-1.543821
H	3.656095	-2.271635	0.008326
H	4.026517	-0.550909	-0.132286
H	3.100725	-1.452511	-2.261823
H	1.642910	-1.984113	-1.415775
H	0.016775	2.483452	-0.557660
H	-0.341566	1.513599	-1.990447
H	1.154177	2.432274	-1.894314
H	-1.568174	1.624458	1.991230
H	-0.868275	-1.518348	0.513937
H	-3.039800	2.144009	0.012327
H	-2.271900	-2.579949	-1.189459
H	-4.492719	1.050533	-1.647171
H	-4.097183	-1.312277	-2.284139

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C5	1.803110
S1	C7	1.766421
O2	C8	1.348074
O2	C6	1.417264
O3	C9	1.220320
N4	H24	1.011931
N4	C11	1.406457
N4	C9	1.358028
C5	H18	1.090673
C5	H17	1.089763
C5	C6	1.511045
C6	H19	1.089795
C6	H20	1.093308
C7	C9	1.484546
C7	C8	1.344495
C8	C10	1.491738
C10	H21	1.085681
C10	H23	1.091907
C10	H22	1.092066
C11	C12	1.392859
C11	C13	1.391461
C12	C14	1.385739
C12	H25	1.081976
C13	C15	1.387155
C13	H26	1.083347
C14	C16	1.389055
C14	H27	1.082415
C15	H28	1.082313
C15	C16	1.387213
C16	H29	1.082087

Solvation input


CPCM Dielectric	-0.02827449Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1068.57743373	Eh
Nuclear Repulsion	1231.92015733	Eh
Electronic Energy	-2300.49759106	Eh
One Electron Energy	-3908.56398361	Eh
Two Electron Energy	1608.06639255	Eh
Potential Energy	-2133.58907647	Eh
Kinetic Energy	1065.01164274	Eh
Virial Ratio	2.00334812
Dispersion correction	-0.014127467	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.14843	2.41736	-0.73107
y	-0.48037	-0.18407	-0.66445
z	-10.39321	8.16362	-2.22958
μ [Debye]			6.19854

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.57743373	Eh
Final Single Point Energy	-1068.5915612
CPCM Dielectric	-0.02827449	Eh
Nuclear Repulsion	1231.92015733	Eh
Dispersion correction	-0.014127467	Eh

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