saflufenacil_CONF68_gas

Title:	saflufenacil_CONF68_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362532
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H17ClF4N4O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
saflufenacil_CONF68_gas
Cl	-3.158155	2.836159	1.102675
S	-5.120835	-0.778401	-0.152982
F	1.818472	2.997930	1.482504
F	6.510084	-1.700925	0.571780
F	6.584392	-0.895991	-1.411769
F	7.097645	0.338902	0.283641
O	-5.600172	0.061174	-1.217329
O	-5.834454	-0.907016	1.095095
O	-2.478554	-0.353663	-1.546286
O	2.614542	2.166769	-1.420384
O	1.891147	-0.898208	1.837684
N	-4.790550	-2.246408	-0.747193
N	-3.623700	-0.147758	0.391023
N	2.254553	0.636132	0.201710
N	4.376084	0.864286	-0.799904
C	-4.355138	-3.300466	0.180062
C	-3.023394	-3.902223	-0.249937
C	-5.442432	-4.354173	0.336215
C	-4.707709	-2.479896	-2.178286
C	0.940095	1.143287	0.370706
C	-1.457000	0.930472	0.145262
C	-2.568842	0.109938	-0.435895
C	-0.166120	0.464880	-0.090705
C	3.052277	1.287899	-0.727271
C	4.821051	-0.177605	-0.020847
C	2.653664	-0.407441	1.046022
C	0.753696	2.336011	1.048643
C	4.032016	-0.810033	0.859225
C	-1.604871	2.136214	0.826702
C	-0.503235	2.850036	1.273444
C	5.206501	1.554316	-1.788272
C	6.267919	-0.613344	-0.148494
H	-4.203159	-2.834592	1.154904
H	-3.111927	-4.478632	-1.171453
H	-2.267125	-3.132732	-0.401380
H	-2.663250	-4.580802	0.523190
H	-5.133397	-5.115562	1.053091
H	-5.651185	-4.860331	-0.607711
H	-6.365362	-3.902289	0.695557
H	-5.167044	-3.442661	-2.401726
H	-3.680694	-2.475962	-2.538504
H	-5.261620	-1.718120	-2.715749
H	-3.658385	0.245952	1.320723
H	-0.030967	-0.454142	-0.644450
H	4.390047	-1.622284	1.469697
H	-0.621664	3.794140	1.786105
H	6.191699	1.767877	-1.389113
H	4.731543	2.497841	-2.027368
H	5.295751	0.974538	-2.704621

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	C29	1.725913
S2	N13	1.713203
S2	O8	1.443430
S2	N12	1.617782
S2	O7	1.437875
F3	C27	1.326695
F4	C32	1.326752
F5	C32	1.332632
F6	C32	1.334900
O9	C22	1.206667
O10	C24	1.201844
O11	C26	1.203750
N12	C16	1.469838
N12	C19	1.452380
N13	H43	1.010224
N13	C22	1.364890
N14	C26	1.400427
N14	C24	1.387144
N14	C20	1.419002
N15	C24	1.391829
N15	C31	1.463764
N15	C25	1.374941
C16	H33	1.091079
C16	C18	1.522134
C16	C17	1.523336
C17	H34	1.090540
C17	H35	1.089493
C17	H36	1.089908
C18	H37	1.090471
C18	H39	1.088635
C18	H38	1.091224
C19	H41	1.088362
C19	H40	1.089876
C19	H42	1.084429
C20	C27	1.384534
C20	C23	1.377261
C21	C23	1.392418
C21	C29	1.392853
C21	C22	1.499070
C23	H44	1.081435
C25	C32	1.516440
C25	C28	1.340548
C26	C28	1.448043
C27	C30	1.376457
C28	H45	1.077318
C29	C30	1.386623
C30	H46	1.080823
C31	H47	1.084228
C31	H49	1.088027
C31	H48	1.083047

Total SCF energy

	Value	Units
Total Energy	-2511.19863253	Eh
Nuclear Repulsion	3834.84741378	Eh
Electronic Energy	-6346.04604631	Eh
One Electron Energy	-11084.19615002	Eh
Two Electron Energy	4738.15010371	Eh
Potential Energy	-5014.59242508	Eh
Kinetic Energy	2503.39379256	Eh
Virial Ratio	2.00311770
Dispersion correction	-0.028934484	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.37185	43.57910	2.20725
y	-32.21320	31.44649	-0.76671
z	-10.75519	10.76592	0.01073
μ [Debye]			5.93928

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2511.19863253	Eh
Final Single Point Energy	-2511.22756701
Nuclear Repulsion	3834.84741378	Eh
Dispersion correction	-0.028934484	Eh

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