fenoxasulfone_CONF49_octanol

Title:	fenoxasulfone_CONF49_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367790
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H17Cl2NO4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
fenoxasulfone_CONF49_octanol
Cl	0.618568	-3.454860	-0.801397
Cl	-2.898310	1.077044	1.556468
S	2.721586	-0.401466	-0.091098
O	1.773552	3.103831	1.100793
O	2.347349	-0.797929	-1.441114
O	4.111062	-0.520875	0.330660
O	-3.758364	-0.927062	-0.288894
N	2.169860	1.828094	1.198163
C	1.458229	3.449751	-0.297768
C	1.836007	2.177982	-1.080976
C	2.208078	1.291770	0.052694
C	2.305141	4.650049	-0.664606
C	-0.027147	3.743651	-0.361706
C	1.694264	-1.272801	1.110779
C	0.253725	-1.244204	0.729232
C	-0.319690	-2.157648	-0.149024
C	-0.575830	-0.250599	1.247138
C	-1.904444	-0.168430	0.895628
C	-1.656275	-2.091022	-0.510473
C	-2.469729	-1.085296	0.002130
C	-4.390210	-1.816839	-1.209263
C	-5.822281	-1.374430	-1.360275
H	1.004773	1.775956	-1.662273
H	2.675569	2.332198	-1.762464
H	2.075270	5.506409	-0.028913
H	3.369000	4.427233	-0.573903
H	2.109886	4.941664	-1.697101
H	-0.294586	4.586009	0.277975
H	-0.310259	3.997762	-1.383890
H	-0.619180	2.878341	-0.058028
H	1.874089	-0.798112	2.075602
H	2.113010	-2.280494	1.156662
H	-0.167822	0.465198	1.948864
H	-2.054130	-2.828904	-1.193175
H	-4.340939	-2.841965	-0.831655
H	-3.873472	-1.785568	-2.172262
H	-6.358645	-1.423316	-0.413642
H	-6.329363	-2.032258	-2.065988
H	-5.887260	-0.357208	-1.745530

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C16	1.728779
Cl2	C18	1.725017
S3	O6	1.456977
S3	O5	1.455946
S3	C11	1.775222
S3	C14	1.805304
O4	C9	1.474809
O4	N8	1.339420
O7	C20	1.330531
O7	C21	1.427589
N8	C11	1.265387
C9	C13	1.515522
C9	C12	1.514115
C9	C10	1.540626
C10	H23	1.091092
C10	H24	1.092279
C10	C11	1.486276
C12	H26	1.090720
C12	H27	1.090509
C12	H25	1.091008
C13	H28	1.091001
C13	H30	1.091552
C13	H29	1.090681
C14	H31	1.090206
C14	C15	1.490486
C14	H32	1.092199
C15	C16	1.390870
C15	C17	1.394145
C16	C19	1.386198
C17	H33	1.082245
C17	C18	1.376781
C18	C20	1.399475
C19	C20	1.391386
C19	H34	1.081129
C21	H36	1.093327
C21	C22	1.506439
C21	H35	1.093572
C22	H38	1.089909
C22	H37	1.089124
C22	H39	1.089672

Solvation input


CPCM Dielectric	-0.03380797Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2218.04271286	Eh
Nuclear Repulsion	2417.09629381	Eh
Electronic Energy	-4635.13900667	Eh
One Electron Energy	-7855.58418867	Eh
Two Electron Energy	3220.44518200	Eh
Potential Energy	-4430.09092350	Eh
Kinetic Energy	2212.04821064	Eh
Virial Ratio	2.00270993
Dispersion correction	-0.022589813	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.18129	8.61296	-2.56833
y	18.57887	-18.04560	0.53327
z	-10.74702	9.75819	-0.98883
μ [Debye]			7.12542

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.04271286	Eh
Final Single Point Energy	-2218.06530267
CPCM Dielectric	-0.03380797	Eh
Nuclear Repulsion	2417.09629381	Eh
Dispersion correction	-0.022589813	Eh

Report data

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