saflufenacil_CONF111_water

Title:	saflufenacil_CONF111_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362484
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_CONF111_water
Cl	-3.217574	2.915718	1.055125
S	-5.162963	-0.861828	0.142345
F	1.724072	3.311148	0.498631
F	6.994043	0.242817	-0.348328
F	6.588208	-1.239747	1.138125
F	6.261345	-1.700713	-0.927980
O	-6.047811	-0.142774	-0.751031
O	-5.476621	-0.963944	1.550113
O	-2.508221	-1.140861	1.484012
O	2.294276	1.419682	-1.795585
O	2.063196	-0.139252	2.445028
N	-4.898156	-2.341895	-0.446016
N	-3.730047	0.043450	-0.000874
N	2.179844	0.618906	0.308750
N	4.144676	0.382651	-0.963400
C	-4.493501	-2.451728	-1.866959
C	-5.438691	-3.382058	-2.608121
C	-3.040993	-2.880047	-2.007100
C	-4.564418	-3.447119	0.445240
C	0.862826	1.140335	0.414891
C	-1.521651	0.823364	0.628369
C	-2.624319	-0.175035	0.758654
C	-0.237414	0.309756	0.469625
C	2.847299	0.846102	-0.883359
C	4.726188	-0.244634	0.112362
C	2.717408	-0.006065	1.430964
C	0.668615	2.507138	0.531781
C	4.074154	-0.455675	1.265099
C	-1.675874	2.203118	0.750980
C	-0.584543	3.053870	0.695081
C	4.863855	0.652341	-2.214143
C	6.156907	-0.736716	-0.011672
H	-4.591837	-1.462218	-2.314925
H	-6.468466	-3.031952	-2.545358
H	-5.161521	-3.420208	-3.661677
H	-5.395265	-4.400882	-2.220786
H	-2.756620	-2.835943	-3.058331
H	-2.880852	-3.903829	-1.667546
H	-2.365989	-2.224453	-1.455955
H	-4.872098	-4.370405	-0.041185
H	-5.122989	-3.375210	1.372706
H	-3.502097	-3.510315	0.672155
H	-3.752061	0.787284	-0.690309
H	-0.097524	-0.759887	0.381660
H	4.533218	-0.951348	2.105057
H	-0.697542	4.124513	0.800968
H	5.360180	-0.241058	-2.576527
H	5.578927	1.460582	-2.086744
H	4.148482	0.948736	-2.969835

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	1.725440
S2	N12	1.614587
S2	O8	1.445898
S2	O7	1.448487
S2	N13	1.700967
F3	C27	1.327223
F4	C32	1.331773
F5	C32	1.327062
F6	C32	1.334098
O9	C22	1.213443
O10	C24	1.211191
O11	C26	1.214108
N12	C16	1.481515
N12	C19	1.458506
N13	H43	1.014443
N13	C22	1.359137
N14	C20	1.420454
N14	C24	1.385005
N14	C26	1.392454
N15	C24	1.379993
N15	C31	1.467757
N15	C25	1.374375
C16	C18	1.520814
C16	C17	1.519282
C16	H33	1.090630
C17	H35	1.090073
C17	H34	1.089472
C17	H36	1.090833
C18	H37	1.089908
C18	H38	1.090446
C18	H39	1.090502
C19	H42	1.088122
C19	H41	1.085065
C19	H40	1.087995
C20	C27	1.385472
C20	C23	1.379632
C21	C23	1.392213
C21	C22	1.493202
C21	C29	1.393750
C23	H44	1.082332
C25	C32	1.518053
C25	C28	1.341078
C26	C28	1.438895
C27	C30	1.376949
C28	H45	1.077943
C29	C30	1.384885
C30	H46	1.081784
C31	H49	1.081979
C31	H48	1.086652
C31	H47	1.084353

Solvation input


CPCM Dielectric	-0.06566868Eh
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	-2511.22563038	Eh
Nuclear Repulsion	3840.96252749	Eh
Electronic Energy	-6352.18815787	Eh
One Electron Energy	-11096.15307043	Eh
Two Electron Energy	4743.96491256	Eh
Potential Energy	-5014.51256442	Eh
Kinetic Energy	2503.28693403	Eh
Virial Ratio	2.00317131
Dispersion correction	-0.029106420	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.83531	44.10727	3.27196
y	-29.95304	29.18071	-0.77234
z	-21.20862	17.86346	-3.34516
μ [Debye]			12.05476

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2511.22563038	Eh
Final Single Point Energy	-2511.25473681
CPCM Dielectric	-0.06566868	Eh
Nuclear Repulsion	3840.96252749	Eh
Dispersion correction	-0.029106420	Eh

Report data

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