tolylfluanid_CONF56_gas

Title:	tolylfluanid_CONF56_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400297
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_CONF56_gas
Cl	3.509249	-1.620484	0.395493
Cl	2.450259	0.264445	-1.533816
S	-0.651520	1.846078	0.569082
S	1.050106	-0.400350	1.028840
F	1.432826	-1.967546	-1.020928
O	-0.642035	1.975099	2.009260
O	-1.823482	2.140530	-0.215047
N	-0.294269	0.208097	0.198042
N	0.639561	2.633506	-0.027909
C	-1.420644	-0.655326	0.012338
C	-2.211556	-1.052937	1.080560
C	-1.707350	-1.102220	-1.266055
C	-3.585014	-2.364822	-0.416364
C	0.595587	3.075802	-1.408281
C	1.630904	3.242666	0.835972
C	-3.282087	-1.901747	0.861553
C	-2.780475	-1.952416	-1.473738
C	-4.764527	-3.261746	-0.649032
C	2.047036	-0.979375	-0.356785
H	-1.989593	-0.702858	2.080819
H	-1.086106	-0.785722	-2.092807
H	0.095667	4.040987	-1.512991
H	0.088390	2.350930	-2.039428
H	1.617936	3.170847	-1.770477
H	1.483821	4.322586	0.913729
H	2.622336	3.049814	0.424728
H	1.590860	2.818058	1.833072
H	-3.893527	-2.209840	1.700722
H	-2.993442	-2.302242	-2.476473
H	-4.967210	-3.892134	0.216177
H	-5.665910	-2.677216	-0.843139
H	-4.609751	-3.914676	-1.507409

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	1.764939
Cl2	C19	1.759284
S3	O6	1.445977
S3	O7	1.440505
S3	N9	1.625832
S3	N8	1.717056
S4	C19	1.802525
S4	N8	1.693451
F5	C19	1.339710
N8	C10	1.431330
N9	C14	1.450168
N9	C15	1.449182
C10	C11	1.387348
C10	C12	1.384270
C11	C16	1.383647
C11	H20	1.082747
C12	H21	1.081496
C12	C17	1.384761
C13	C16	1.392579
C13	C18	1.499953
C13	C17	1.391187
C14	H24	1.088769
C14	H22	1.092001
C14	H23	1.086754
C15	H26	1.090528
C15	H27	1.084483
C15	H25	1.092660
C16	H28	1.083044
C17	H29	1.083148
C18	H30	1.089521
C18	H31	1.091716
C18	H32	1.089534

Total SCF energy

	Value	Units
Total Energy	-2465.54733880	Eh
Nuclear Repulsion	2279.34461144	Eh
Electronic Energy	-4744.89195025	Eh
One Electron Energy	-7931.32557801	Eh
Two Electron Energy	3186.43362776	Eh
Potential Energy	-4925.18029192	Eh
Kinetic Energy	2459.63295311	Eh
Virial Ratio	2.00240458
Dispersion correction	-0.019056396	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.30311	26.77784	0.47473
y	7.08135	-7.11697	-0.03562
z	-1.91158	1.28403	-0.62755
μ [Debye]			2.00215

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2465.5473388	Eh
Final Single Point Energy	-2465.5663952
Nuclear Repulsion	2279.34461144	Eh
Dispersion correction	-0.019056396	Eh

Report data

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