tolylfluanid_CONF71_gas

Title:	tolylfluanid_CONF71_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400295
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_CONF71_gas
Cl	3.439282	-2.204424	-0.353345
Cl	2.768673	0.321476	-1.584133
S	0.002846	1.831986	0.759082
S	1.382437	-0.722179	0.862013
F	1.261829	-1.681456	-1.563255
O	1.364140	2.275372	0.598606
O	-0.706747	2.016859	2.002842
N	0.029042	0.162519	0.379531
N	-0.965581	2.375105	-0.442646
C	-1.241056	-0.493886	0.363485
C	-1.865641	-0.868488	1.546441
C	-1.859855	-0.745049	-0.850140
C	-3.733146	-1.759854	0.294396
C	-2.164744	3.125071	-0.119151
C	-0.357457	2.615535	-1.736105
C	-3.096227	-1.498465	1.505533
C	-3.096252	-1.371519	-0.879425
C	-5.058885	-2.461618	0.266854
C	2.133238	-1.082951	-0.739381
H	-1.390864	-0.666017	2.497194
H	-1.371064	-0.451778	-1.769369
H	-1.966165	4.186736	0.049265
H	-2.650710	2.714823	0.759889
H	-2.854108	3.029449	-0.957232
H	-1.135672	2.554479	-2.496070
H	0.385908	1.855525	-1.963280
H	0.119896	3.596153	-1.800106
H	-3.573206	-1.788634	2.433966
H	-3.570247	-1.565600	-1.833831
H	-4.945175	-3.522837	0.495319
H	-5.745975	-2.045821	1.004100
H	-5.534985	-2.387771	-0.709801

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	1.764221
Cl2	C19	1.757782
S3	O7	1.443828
S3	O6	1.440647
S3	N9	1.636148
S3	N8	1.712269
S4	N8	1.687352
S4	C19	1.805082
F5	C19	1.340272
N8	C10	1.429781
N9	C15	1.449365
N9	C14	1.450893
C10	C11	1.389179
C10	C12	1.385237
C11	H20	1.081822
C11	C16	1.383071
C12	H21	1.081622
C12	C17	1.386362
C13	C17	1.390789
C13	C18	1.500272
C13	C16	1.393141
C14	H22	1.093129
C14	H24	1.089379
C14	H23	1.084978
C15	H27	1.092508
C15	H25	1.089446
C15	H26	1.087113
C16	H28	1.083372
C17	H29	1.083157
C18	H30	1.091472
C18	H32	1.089027
C18	H31	1.090189

Total SCF energy

	Value	Units
Total Energy	-2465.54716744	Eh
Nuclear Repulsion	2274.72896062	Eh
Electronic Energy	-4740.27612806	Eh
One Electron Energy	-7922.24715959	Eh
Two Electron Energy	3181.97103153	Eh
Potential Energy	-4925.18233232	Eh
Kinetic Energy	2459.63516488	Eh
Virial Ratio	2.00240361
Dispersion correction	-0.019163817	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.82733	40.11478	-1.71256
y	9.49352	-9.67275	-0.17923
z	0.36518	-1.33825	-0.97307
μ [Debye]			5.02726

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2465.54716744	Eh
Final Single Point Energy	-2465.56633126
Nuclear Repulsion	2274.72896062	Eh
Dispersion correction	-0.019163817	Eh

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