tolylfluanid_CONF25_octanol

Title:	tolylfluanid_CONF25_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400292
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_CONF25_octanol
Cl	3.688090	-1.873395	0.307507
Cl	2.472148	-0.080862	-1.624865
S	-0.012372	1.975125	0.492978
S	1.388023	-0.480082	1.138228
F	1.450156	-2.221534	-0.818090
O	1.331201	2.395104	0.171682
O	-0.601823	2.395739	1.748336
N	0.037360	0.263611	0.459360
N	-1.020933	2.385424	-0.706990
C	-1.225205	-0.411807	0.467584
C	-1.659310	-1.034269	-0.693585
C	-2.025395	-0.432069	1.604716
C	-3.720025	-1.676565	0.401647
C	-2.459746	2.465302	-0.490826
C	-0.604499	2.141546	-2.080375
C	-2.897654	-1.658458	-0.721810
C	-3.259913	-1.057674	1.563809
C	-5.054197	-2.358190	0.378052
C	2.176398	-1.208575	-0.317486
H	-1.037470	-1.023923	-1.578985
H	-1.690945	0.035867	2.521168
H	-2.842381	3.284471	-1.099328
H	-2.693233	2.685435	0.545752
H	-2.969139	1.545871	-0.784533
H	-1.136190	2.847706	-2.716557
H	-0.843257	1.130488	-2.415119
H	0.458639	2.322142	-2.209102
H	-3.228070	-2.136302	-1.636203
H	-3.878244	-1.061812	2.453564
H	-5.019134	-3.305363	0.920553
H	-5.822866	-1.747540	0.852944
H	-5.377663	-2.575226	-0.639189

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	1.765733
Cl2	C19	1.751698
S3	N9	1.620328
S3	O6	1.443884
S3	O7	1.449239
S3	N8	1.712566
S4	C19	1.808685
S4	N8	1.684705
F5	C19	1.343175
N8	C10	1.431896
N9	C15	1.455706
N9	C14	1.457151
C10	C12	1.390606
C10	C11	1.387162
C11	C16	1.387049
C11	H20	1.082001
C12	C17	1.384590
C12	H21	1.081991
C13	C17	1.394758
C13	C18	1.498394
C13	C16	1.392400
C14	H23	1.085112
C14	H22	1.089827
C14	H24	1.091375
C15	H26	1.091466
C15	H27	1.086024
C15	H25	1.089075
C16	H28	1.083339
C17	H29	1.083519
C18	H32	1.089272
C18	H30	1.092096
C18	H31	1.090536

Solvation input


CPCM Dielectric	-0.02249652Eh
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	-2465.56878804	Eh
Nuclear Repulsion	2284.87268654	Eh
Electronic Energy	-4750.44147459	Eh
One Electron Energy	-7942.85460693	Eh
Two Electron Energy	3192.41313235	Eh
Potential Energy	-4925.15223345	Eh
Kinetic Energy	2459.58344541	Eh
Virial Ratio	2.00243348
Dispersion correction	-0.020230931	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.55975	40.80385	-2.75589
y	6.86343	-7.77619	-0.91277
z	-3.23750	1.65838	-1.57913
μ [Debye]			8.40014

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2465.56878804	Eh
Final Single Point Energy	-2465.58901897
CPCM Dielectric	-0.02249652	Eh
Nuclear Repulsion	2284.87268654	Eh
Dispersion correction	-0.020230931	Eh

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