tolylfluanid_CONF24_octanol

Title:	tolylfluanid_CONF24_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400293
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H13Cl2FN2O2S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

32
tolylfluanid_CONF24_octanol
Cl	3.634282	-1.929506	-0.053341
Cl	2.314564	0.025691	-1.748610
S	-0.000223	1.918594	0.721752
S	1.398602	-0.599465	1.028381
F	1.328386	-2.174087	-1.062342
O	1.347426	2.357539	0.444050
O	-0.580701	2.182356	2.022807
N	0.032266	0.223191	0.483331
N	-1.011037	2.495990	-0.405872
C	-1.230964	-0.449106	0.471278
C	-1.950802	-0.653802	1.642592
C	-1.738245	-0.895016	-0.740351
C	-3.707242	-1.743788	0.380690
C	-2.448407	2.554260	-0.171651
C	-0.605937	2.450715	-1.802501
C	-3.176737	-1.295157	1.589964
C	-2.968280	-1.533952	-0.780639
C	-5.022115	-2.461072	0.343264
C	2.093041	-1.208913	-0.525301
H	-1.557374	-0.321919	2.594569
H	-1.176989	-0.738552	-1.652320
H	-2.828385	3.457350	-0.648920
H	-2.675880	2.619390	0.887377
H	-2.965995	1.692014	-0.595408
H	0.461464	2.618606	-1.910412
H	-1.118458	3.259877	-2.320846
H	-0.875609	1.508315	-2.282126
H	-3.731001	-1.449462	2.508049
H	-3.356493	-1.874821	-1.732859
H	-5.740114	-2.018549	1.033981
H	-5.459967	-2.448306	-0.654231
H	-4.902164	-3.507267	0.633365

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	C19	1.765623
Cl2	C19	1.752086
S3	N9	1.620700
S3	O6	1.444281
S3	O7	1.448886
S3	N8	1.712393
S4	C19	1.807650
S4	N8	1.685443
F5	C19	1.343380
N8	C10	1.431041
N9	C15	1.454898
N9	C14	1.457494
C10	C11	1.389980
C10	C12	1.387161
C11	C16	1.384566
C11	H20	1.082216
C12	C17	1.386668
C12	H21	1.082209
C13	C16	1.394650
C13	C18	1.498262
C13	C17	1.392401
C14	H23	1.085139
C14	H22	1.089835
C14	H24	1.091300
C15	H27	1.091275
C15	H25	1.085899
C15	H26	1.089083
C16	H28	1.083466
C17	H29	1.083339
C18	H31	1.089437
C18	H32	1.092278
C18	H30	1.090156

Solvation input


CPCM Dielectric	-0.02265616Eh
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	-2465.56900383	Eh
Nuclear Repulsion	2283.82137236	Eh
Electronic Energy	-4749.39037619	Eh
One Electron Energy	-7940.77992425	Eh
Two Electron Energy	3191.38954806	Eh
Potential Energy	-4925.15489084	Eh
Kinetic Energy	2459.58588701	Eh
Virial Ratio	2.00243257
Dispersion correction	-0.020119079	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.80818	40.06947	-2.73871
y	7.62859	-8.31216	-0.68357
z	-0.82323	-0.78541	-1.60864
μ [Debye]			8.25811

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2465.56900383	Eh
Final Single Point Energy	-2465.58912291
CPCM Dielectric	-0.02265616	Eh
Nuclear Repulsion	2283.82137236	Eh
Dispersion correction	-0.020119079	Eh

Report data

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