diclosulam_CONF47_octanol

Title:	diclosulam_CONF47_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430461
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H10Cl2FN5O3S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
diclosulam_CONF47_octanol
Cl	-0.017663	-0.605358	2.108041
Cl	-4.642302	0.168279	-0.570436
S	-1.505824	-1.518205	-1.349372
F	5.601103	-0.747938	0.235874
O	2.234575	2.178191	-0.518012
O	-1.606918	-2.917592	-1.689165
O	-2.034805	-0.467688	-2.185100
N	1.854737	-0.017526	-0.705077
N	-2.181380	-1.352345	0.153180
N	0.563017	0.115241	-1.023934
N	1.136052	-2.073776	-0.881692
N	3.954047	0.703331	-0.118402
C	0.209804	-1.139823	-1.105603
C	2.205909	-1.343670	-0.626020
C	2.732849	0.986060	-0.432044
C	-2.285266	-0.073489	0.733375
C	3.535491	-1.656965	-0.303764
C	-1.333922	0.409183	1.635961
C	-3.372004	0.750491	0.433331
C	4.326195	-0.574526	-0.073563
C	3.037312	3.311174	-0.103166
C	-1.433259	1.671745	2.191767
C	-3.474224	2.025238	0.966164
C	-2.499428	2.481263	1.836928
C	2.987629	3.492264	1.392718
H	-1.993324	-2.133514	0.776464
H	3.880634	-2.677473	-0.238397
H	4.056634	3.192020	-0.469426
H	2.582173	4.153634	-0.618676
H	-0.684949	2.020965	2.889700
H	-4.316690	2.653313	0.712160
H	-2.579362	3.474395	2.257704
H	3.453071	2.664389	1.927220
H	3.533536	4.400343	1.651410
H	1.962729	3.607546	1.745948

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	C18	1.727626
Cl2	C19	1.720516
S3	N9	1.655762
S3	C13	1.773690
S3	O7	1.442861
S3	O6	1.443594
F4	C20	1.323334
O5	C15	1.294930
O5	C21	1.449184
N8	N10	1.337100
N8	C15	1.361181
N8	C14	1.374129
N9	H26	1.016894
N9	C16	1.408152
N10	C13	1.306375
N11	C14	1.320234
N11	C13	1.334294
N12	C15	1.292142
N12	C20	1.331699
C14	C17	1.403492
C16	C19	1.396413
C16	C18	1.397387
C17	H27	1.079274
C17	C20	1.360103
C18	C22	1.383059
C19	C23	1.385402
C21	C25	1.507624
C21	H28	1.089661
C21	H29	1.087493
C22	C24	1.384899
C22	H30	1.081218
C23	C24	1.384347
C23	H31	1.081085
C24	H32	1.081551
C25	H33	1.089819
C25	H35	1.090175
C25	H34	1.090662

Solvation input


CPCM Dielectric	-0.03839192Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2419.40429835	Eh
Nuclear Repulsion	2885.63742037	Eh
Electronic Energy	-5305.04171873	Eh
One Electron Energy	-9066.64816077	Eh
Two Electron Energy	3761.60644205	Eh
Potential Energy	-4832.38696268	Eh
Kinetic Energy	2412.98266432	Eh
Virial Ratio	2.00266128
Dispersion correction	-0.021214895	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.24692	-8.33947	1.90745
y	21.16565	-18.24562	2.92003
z	7.67252	-4.84923	2.82329
μ [Debye]			11.40582

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2419.40429835	Eh
Final Single Point Energy	-2419.42551325
CPCM Dielectric	-0.03839192	Eh
Nuclear Repulsion	2885.63742037	Eh
Dispersion correction	-0.021214895	Eh

Report data

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