asulam_CONF1_octanol

Title:	asulam_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/357685
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C8H10N2O4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

25
asulam_CONF1_octanol
S	0.926015	-1.288775	0.315581
O	1.351479	-1.108145	1.689280
O	1.010108	-2.601940	-0.299469
O	1.522130	1.512826	0.452391
O	2.967076	1.561859	-1.268525
N	1.905579	-0.353250	-0.686788
N	-4.524423	0.827353	-0.372496
C	-0.681573	-0.643599	0.117834
C	-1.375445	-0.891524	-1.066068
C	-1.281156	0.083828	1.141553
C	-3.278621	0.329525	-0.203174
C	-2.652864	-0.407990	-1.226630
C	-2.562572	0.563063	0.984003
C	2.195656	0.980485	-0.547332
C	1.728954	2.900156	0.718632
H	-0.925504	-1.460765	-1.869862
H	-0.757466	0.276304	2.068000
H	-3.024567	1.124243	1.787025
H	2.344697	-0.844596	-1.458311
H	-5.091926	0.485436	-1.129710
H	-5.028271	1.173280	0.426935
H	1.474590	3.514238	-0.143727
H	2.757399	3.095702	1.018802
H	1.062848	3.143075	1.540528
H	-3.187328	-0.603097	-2.148326

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	C8	1.743472
S1	O3	1.452501
S1	O2	1.449378
S1	N6	1.685080
O4	C15	1.427706
O4	C14	1.317752
O5	C14	1.205489
N6	C14	1.372021
N6	H19	1.014639
N7	C11	1.352230
N7	H21	1.006289
N7	H20	1.006151
C8	C9	1.394471
C8	C10	1.391636
C9	C12	1.375276
C9	H16	1.082851
C10	H17	1.081482
C10	C13	1.377140
C11	C13	1.405936
C11	C12	1.408177
C12	H25	1.083163
C13	H18	1.083147
C15	H23	1.089054
C15	H24	1.085458
C15	H22	1.088789

Solvation input


CPCM Dielectric	-0.03903155Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
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	-1119.58835568	Eh
Nuclear Repulsion	1188.45596520	Eh
Electronic Energy	-2308.04432088	Eh
One Electron Energy	-3895.54512740	Eh
Two Electron Energy	1587.50080652	Eh
Potential Energy	-2235.33533609	Eh
Kinetic Energy	1115.74698041	Eh
Virial Ratio	2.00344287
Dispersion correction	-0.010955699	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.55835	5.99724	-3.56112
y	9.31635	-7.48639	1.82995
z	-0.06711	-0.33658	-0.40369
μ [Debye]			10.22841

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1119.58835568	Eh
Final Single Point Energy	-1119.59931138
CPCM Dielectric	-0.03903155	Eh
Nuclear Repulsion	1188.4559652	Eh
Dispersion correction	-0.010955699	Eh

Report data

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