carboxin_CONF9_octanol

Title:	carboxin_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423247
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_CONF9_octanol
S	2.364149	-0.813045	-1.549026
O	3.246096	0.263612	1.258817
O	-0.267220	0.560229	-1.809797
N	-0.875168	-0.114237	0.278283
C	4.021245	-0.511024	-0.907638
C	4.041478	-0.701388	0.591135
C	1.446166	0.004618	-0.280143
C	1.975549	0.474101	0.866809
C	0.029130	0.204247	-0.682850
C	1.276950	1.351055	1.856726
C	-2.268739	-0.003412	0.261223
C	-3.008952	0.520377	-0.799686
C	-2.940897	-0.451584	1.401788
C	-4.392802	0.584771	-0.702069
C	-4.320128	-0.382037	1.482530
C	-5.059367	0.137735	0.428157
H	4.361890	0.489636	-1.177450
H	4.686307	-1.234023	-1.379500
H	3.711343	-1.709719	0.854665
H	5.051533	-0.562481	0.976145
H	1.029141	0.802683	2.768713
H	0.367882	1.798690	1.466200
H	1.942547	2.165921	2.147115
H	-0.495249	-0.528712	1.115749
H	-2.526828	0.874215	-1.695815
H	-2.377319	-0.859100	2.233507
H	-4.953120	0.992940	-1.533542
H	-4.816802	-0.737037	2.376209
H	-6.138235	0.192340	0.488007

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	1.766729
S1	C5	1.802377
O2	C8	1.346204
O2	C6	1.417624
O3	C9	1.218424
N4	C9	1.357558
N4	H24	1.008701
N4	C11	1.398075
C5	H18	1.089811
C5	C6	1.510949
C5	H17	1.090944
C6	H20	1.089834
C6	H19	1.093238
C7	C9	1.486612
C7	C8	1.347650
C8	C10	1.495669
C10	H23	1.091491
C10	H21	1.092631
C10	H22	1.085952
C11	C13	1.397692
C11	C12	1.395635
C12	C14	1.388782
C12	H25	1.077354
C13	C15	1.383342
C13	H26	1.084180
C14	C16	1.386204
C14	H27	1.082546
C15	C16	1.388647
C15	H28	1.082300
C16	H29	1.081906

Solvation input


CPCM Dielectric	-0.02794437Eh
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	-1068.58173344	Eh
Nuclear Repulsion	1173.69593687	Eh
Electronic Energy	-2242.27767031	Eh
One Electron Energy	-3792.19542247	Eh
Two Electron Energy	1549.91775216	Eh
Potential Energy	-2133.58681944	Eh
Kinetic Energy	1065.00508600	Eh
Virial Ratio	2.00335834
Dispersion correction	-0.011317978	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.20397	1.30686	1.10289
y	1.51481	-2.06244	-0.54763
z	8.33281	-6.01669	2.31612
μ [Debye]			6.66740

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.58173344	Eh
Final Single Point Energy	-1068.59305142
CPCM Dielectric	-0.02794437	Eh
Nuclear Repulsion	1173.69593687	Eh
Dispersion correction	-0.011317978	Eh

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