tiafenacil_CONF40_water

Title:	tiafenacil_CONF40_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362406
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H18ClF4N3O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
tiafenacil_CONF40_water
Cl	5.200564	1.618161	-0.370365
S	3.696890	-1.162854	-1.096141
F	0.706727	3.573460	0.642858
F	-5.287450	-0.154127	-0.229098
F	-5.204019	0.666568	1.747394
F	-5.477295	1.978379	0.079810
O	-0.901889	1.367572	-2.125479
O	-0.414072	1.060840	2.357957
O	2.201485	-2.047868	2.188770
O	-0.549794	-2.695880	-1.540542
O	-2.386513	-1.828399	-0.623922
N	-0.676289	1.265600	0.118072
N	-2.800363	1.222439	-0.881822
N	1.713229	-3.239060	0.342218
C	0.733500	1.337212	-0.028590
C	-3.341659	1.027971	0.364223
C	-1.432341	1.284769	-1.038856
C	3.869389	-2.116632	0.462610
C	2.844830	0.278776	-0.536503
C	1.460143	0.237193	-0.435812
C	-1.169747	1.099972	1.406667
C	-2.599246	0.976153	1.480034
C	1.406384	2.509765	0.260327
C	2.510090	-2.450634	1.072506
C	3.491469	1.480467	-0.239625
C	-3.568225	1.135100	-2.128930
C	2.778375	2.600611	0.160156
C	4.802525	-1.457653	1.456452
C	0.441335	-3.730969	0.827232
C	-4.843088	0.877775	0.487901
C	-0.710489	-2.734491	0.820358
C	-1.311570	-2.373265	-0.508727
C	-1.026308	-2.371173	-2.849384
H	4.318879	-3.049493	0.108098
H	0.938373	-0.672994	-0.691869
H	-3.034506	0.835172	2.456073
H	-4.556921	1.559697	-2.014942
H	-3.641011	0.103016	-2.466460
H	-3.067702	1.720506	-2.890515
H	0.572446	-4.077139	1.852578
H	0.187608	-4.612927	0.241883
H	3.276187	3.532698	0.391518
H	4.953958	-2.105720	2.320216
H	5.773461	-1.283520	0.998123
H	4.416758	-0.504632	1.815963
H	1.981966	-3.459072	-0.604187
H	-1.518940	-3.136781	1.434196
H	-0.414280	-1.801049	1.307762
H	-1.976077	-2.861379	-3.060180
H	-0.272534	-2.738709	-3.539346
H	-1.133514	-1.294693	-2.976206

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	C25	1.719610
S2	C19	1.765644
S2	C18	1.835525
F3	C23	1.329397
F4	C30	1.332804
F5	C30	1.327103
F6	C30	1.334199
O7	C17	1.212017
O8	C21	1.215536
O9	C24	1.226174
O10	C32	1.322507
O10	C33	1.430233
O11	C32	1.210641
N12	C21	1.389752
N12	C17	1.382196
N12	C15	1.419205
N13	C17	1.378415
N13	C26	1.467146
N13	C16	1.372387
N14	C29	1.447386
N14	H46	1.008121
N14	C24	1.337880
C15	C23	1.382435
C15	C20	1.379812
C16	C22	1.341229
C16	C30	1.513983
C18	H34	1.094509
C18	C24	1.526835
C18	C28	1.514172
C19	C25	1.396546
C19	C20	1.388966
C20	H35	1.079930
C21	C22	1.436726
C22	H36	1.077951
C23	C27	1.378639
C25	C27	1.386741
C26	H37	1.082033
C26	H39	1.083160
C26	H38	1.088311
C27	H42	1.081726
C28	H44	1.087706
C28	H43	1.090418
C28	H45	1.089180
C29	H40	1.090118
C29	H41	1.088513
C29	C31	1.523061
C31	C32	1.502747
C31	H47	1.091892
C31	H48	1.093900
C33	H51	1.089214
C33	H49	1.089403
C33	H50	1.085958

Solvation input


CPCM Dielectric	-0.06400415Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2533.32399903	Eh
Nuclear Repulsion	4258.90897999	Eh
Electronic Energy	-6792.23297902	Eh
One Electron Energy	-11964.39430792	Eh
Two Electron Energy	5172.16132890	Eh
Potential Energy	-5058.91046666	Eh
Kinetic Energy	2525.58646763	Eh
Virial Ratio	2.00306366
Dispersion correction	-0.037641528	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.06291	-13.92420	-0.86129
y	-30.32879	28.30203	-2.02676
z	-6.52390	4.16941	-2.35449
μ [Debye]			8.19437

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2533.32399903	Eh
Final Single Point Energy	-2533.36164056
CPCM Dielectric	-0.06400415	Eh
Nuclear Repulsion	4258.90897999	Eh
Dispersion correction	-0.037641528	Eh

Report data

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