tolylfluanid_CONF5_octanol

Title:	tolylfluanid_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400290
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_CONF5_octanol
Cl	1.582727	-2.103263	-1.350567
Cl	3.776420	-1.642075	0.494418
S	0.046779	1.992700	-0.452670
S	1.388568	-0.211107	0.940880
F	2.895121	0.028764	-1.196854
O	-0.512285	1.993060	-1.785469
O	1.384922	2.483373	-0.221688
N	0.078360	0.366640	0.071188
N	-0.985635	2.800709	0.522899
C	-1.149648	-0.367845	0.040330
C	-1.824482	-0.646127	1.220829
C	-1.672908	-0.800132	-1.171611
C	-3.561166	-1.786923	-0.018697
C	-0.637186	2.867772	1.934277
C	-2.418290	2.773047	0.247442
C	-3.014572	-1.355133	1.186985
C	-2.871504	-1.494173	-1.193454
C	-4.838421	-2.569673	-0.055079
C	2.421780	-0.910437	-0.369224
H	-1.425998	-0.311608	2.170472
H	-1.146467	-0.603427	-2.094270
H	-1.164114	3.715419	2.370042
H	0.426663	3.041303	2.072185
H	-0.930116	1.968264	2.480773
H	-2.921203	1.935738	0.734645
H	-2.614191	2.732992	-0.819276
H	-2.845452	3.700932	0.626807
H	-3.528556	-1.568949	2.115827
H	-3.272706	-1.821685	-2.144899
H	-5.377910	-2.503158	0.888907
H	-5.500661	-2.219629	-0.847446
H	-4.642515	-3.626879	-0.246596

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	1.757805
Cl2	C19	1.765282
S3	N8	1.708653
S3	N9	1.634164
S3	O7	1.443863
S3	O6	1.445305
S4	N8	1.675351
S4	C19	1.809133
F5	C19	1.338328
N8	C10	1.431232
N9	C14	1.455301
N9	C15	1.459158
C10	C12	1.389055
C10	C11	1.387955
C11	C16	1.385694
C11	H20	1.082827
C12	C17	1.385208
C12	H21	1.080339
C13	C16	1.392436
C13	C18	1.498466
C13	C17	1.393338
C14	H22	1.089059
C14	H23	1.086695
C14	H24	1.092511
C15	H27	1.089659
C15	H26	1.085297
C15	H25	1.091501
C16	H28	1.082887
C17	H29	1.083270
C18	H30	1.089304
C18	H31	1.090384
C18	H32	1.092127

Solvation input


CPCM Dielectric	-0.02402526Eh
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	-2465.56984670	Eh
Nuclear Repulsion	2277.99625501	Eh
Electronic Energy	-4743.56610171	Eh
One Electron Energy	-7929.35691119	Eh
Two Electron Energy	3185.79080948	Eh
Potential Energy	-4925.16312185	Eh
Kinetic Energy	2459.59327515	Eh
Virial Ratio	2.00242990
Dispersion correction	-0.019569232	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.23576	40.39734	-2.83842
y	9.34987	-10.03216	-0.68229
z	9.86207	-7.88261	1.97946
μ [Debye]			8.96515

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2465.5698467	Eh
Final Single Point Energy	-2465.58941594
CPCM Dielectric	-0.02402526	Eh
Nuclear Repulsion	2277.99625501	Eh
Dispersion correction	-0.019569232	Eh

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