carboxin_CONF2_octanol

Title:	carboxin_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423250
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_CONF2_octanol
S	1.679630	-1.601443	-0.339804
O	3.761029	0.655589	0.153842
O	-0.200050	1.689465	-0.937773
N	-0.876828	-0.207743	0.116115
C	3.282302	-1.709439	0.474820
C	4.204199	-0.666978	-0.110204
C	1.458330	0.153451	-0.209282
C	2.472631	1.011148	0.036764
C	0.065578	0.634533	-0.385097
C	2.339075	2.479915	0.279982
C	-2.269858	-0.116929	0.062460
C	-2.981249	-1.189623	0.608866
C	-2.978236	0.953658	-0.486170
C	-4.364270	-1.196747	0.607569
C	-4.366980	0.929737	-0.482331
C	-5.070883	-0.134400	0.059139
H	3.680059	-2.703804	0.274277
H	3.177554	-1.593214	1.554189
H	5.192156	-0.735993	0.345383
H	4.314685	-0.814937	-1.186861
H	3.028777	2.776264	1.071009
H	1.339431	2.779691	0.572860
H	2.609017	3.043085	-0.615446
H	-0.526999	-1.014381	0.614629
H	-2.444346	-2.028094	1.038068
H	-2.467124	1.801813	-0.909982
H	-4.889781	-2.039730	1.037290
H	-4.901089	1.767926	-0.911477
H	-6.152764	-0.136925	0.056595

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	C7	1.773602
S1	C5	1.801064
O2	C8	1.341678
O2	C6	1.419614
O3	C9	1.220201
N4	C9	1.359695
N4	H24	1.010723
N4	C11	1.397018
C5	H17	1.089582
C5	H18	1.090650
C5	C6	1.509593
C6	H20	1.092378
C6	H19	1.090129
C7	C9	1.483950
C7	C8	1.350922
C8	C10	1.494747
C10	H21	1.090521
C10	H22	1.083942
C10	H23	1.091705
C11	C13	1.396048
C11	C12	1.398324
C12	H25	1.084211
C12	C14	1.383040
C13	C15	1.388955
C13	H26	1.077135
C14	C16	1.388762
C14	H27	1.082332
C15	C16	1.386022
C15	H28	1.082589
C16	H29	1.081887

Solvation input


CPCM Dielectric	-0.02278740Eh
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	-1068.58330470	Eh
Nuclear Repulsion	1173.10556505	Eh
Electronic Energy	-2241.68886975	Eh
One Electron Energy	-3791.19483842	Eh
Two Electron Energy	1549.50596867	Eh
Potential Energy	-2133.58736934	Eh
Kinetic Energy	1065.00406464	Eh
Virial Ratio	2.00336078
Dispersion correction	-0.010973824	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.73849	-0.31680	1.42169
y	1.20842	-2.79337	-1.58495
z	3.45059	-2.20435	1.24624
μ [Debye]			6.27077

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.5833047	Eh
Final Single Point Energy	-1068.59427853
CPCM Dielectric	-0.0227874	Eh
Nuclear Repulsion	1173.10556505	Eh
Dispersion correction	-0.010973824	Eh

Report data

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