tolylfluanid_CONF33_octanol

Title:	tolylfluanid_CONF33_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400291
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_CONF33_octanol
Cl	1.560186	-1.420332	-1.640480
Cl	3.529752	-1.643094	0.485716
S	-0.522522	1.898801	0.513284
S	1.090033	-0.396771	1.119265
F	2.829655	0.501231	-0.647733
O	-0.363827	2.254755	1.908050
O	-1.786925	2.137139	-0.150873
N	-0.262104	0.225547	0.332312
N	0.735812	2.504088	-0.317595
C	-1.401404	-0.618989	0.130743
C	-2.032826	-1.227314	1.207035
C	-1.863792	-0.837411	-1.157861
C	-3.590954	-2.301952	-0.301537
C	0.608069	2.509881	-1.766920
C	1.540017	3.565298	0.270644
C	-3.111749	-2.068027	0.986215
C	-2.951831	-1.669818	-1.365874
C	-4.777741	-3.187340	-0.531227
C	2.264289	-0.641395	-0.237126
H	-1.683009	-1.055518	2.218132
H	-1.373492	-0.363464	-1.997888
H	0.171911	1.580481	-2.129727
H	1.604429	2.590973	-2.196162
H	0.005071	3.345631	-2.128342
H	2.471534	3.616004	-0.289897
H	1.789052	3.342524	1.303810
H	1.052670	4.541678	0.218603
H	-3.589616	-2.547174	1.832372
H	-3.302975	-1.836162	-2.377116
H	-4.768595	-3.620063	-1.531307
H	-4.815751	-4.004113	0.189574
H	-5.708633	-2.624993	-0.429703

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	1.752685
Cl2	C19	1.768417
S3	O6	1.448192
S3	O7	1.447973
S3	N9	1.624850
S3	N8	1.703041
S4	C19	1.810667
S4	N8	1.683701
F5	C19	1.339340
N8	C10	1.432437
N9	C14	1.454955
N9	C15	1.455657
C10	C11	1.388221
C10	C12	1.386366
C11	H20	1.083606
C11	C16	1.385509
C12	C17	1.385641
C12	H21	1.081973
C13	C17	1.393156
C13	C16	1.393795
C13	C18	1.498377
C14	H23	1.087914
C14	H24	1.092113
C14	H22	1.088874
C15	H25	1.088348
C15	H26	1.085854
C15	H27	1.092489
C16	H28	1.083476
C17	H29	1.083320
C18	H30	1.089721
C18	H32	1.092292
C18	H31	1.090008

Solvation input


CPCM Dielectric	-0.02213040Eh
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	-2465.56705083	Eh
Nuclear Repulsion	2283.08509133	Eh
Electronic Energy	-4748.65214216	Eh
One Electron Energy	-7939.41885311	Eh
Two Electron Energy	3190.76671095	Eh
Potential Energy	-4925.17282528	Eh
Kinetic Energy	2459.60577444	Eh
Virial Ratio	2.00242367
Dispersion correction	-0.019372664	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.07620	27.56680	0.49060
y	6.89160	-7.39887	-0.50728
z	-4.41105	3.06509	-1.34597
μ [Debye]			3.86290

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2465.56705083	Eh
Final Single Point Energy	-2465.5864235
CPCM Dielectric	-0.0221304	Eh
Nuclear Repulsion	2283.08509133	Eh
Dispersion correction	-0.019372664	Eh

Report data

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