pyroxsulam_CONF61_gas

Title:	pyroxsulam_CONF61_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429184
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H13F3N6O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
pyroxsulam_CONF61_gas
S	2.058033	1.081062	-1.097634
F	4.100991	-1.236647	-0.135750
F	3.479310	-2.540027	1.434874
F	2.201642	-2.284861	-0.258301
O	1.041909	2.847565	0.933789
O	2.843129	2.280317	-1.251528
O	2.356839	-0.113556	-1.833138
O	-4.533678	1.326682	-1.208225
O	-4.195866	-3.157226	0.240629
N	0.499872	1.544725	-1.480831
N	-2.576139	0.264053	-0.940073
N	-1.813661	1.310984	-1.313755
N	-0.526052	-0.476337	-0.761377
N	1.235896	1.557667	2.787074
N	-2.305889	-1.974184	-0.203967
C	1.945942	0.702347	0.656005
C	2.358119	-0.482468	1.260345
C	1.406914	1.704033	1.493035
C	-0.611398	0.791316	-1.190258
C	-1.786268	-0.817072	-0.606485
C	2.176272	-0.619399	2.633756
C	3.032301	-1.641558	0.541821
C	-3.925349	0.212759	-0.871466
C	1.605924	0.416656	3.340595
C	-4.483716	-0.969011	-0.463511
C	-3.606453	-2.036498	-0.143798
C	0.480102	3.854915	1.760637
C	-5.948154	1.351891	-1.159158
C	-3.364629	-4.261859	0.566426
H	0.360270	2.542188	-1.552737
H	2.472966	-1.514861	3.154750
H	1.446211	0.327203	4.408607
H	-5.550594	-1.104388	-0.382469
H	-0.444234	3.519775	2.231383
H	0.271632	4.690294	1.097701
H	1.174368	4.170366	2.538860
H	-6.242501	2.349647	-1.470130
H	-6.316807	1.168274	-0.147577
H	-6.385833	0.620823	-1.842320
H	-4.040508	-5.063117	0.852992
H	-2.694712	-4.030243	1.394611
H	-2.761483	-4.575191	-0.285826

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C16	1.797565
S1	O6	1.441621
S1	N10	1.670236
S1	O7	1.434351
F2	C22	1.328591
F3	C22	1.343357
F4	C22	1.320617
O5	C27	1.419175
O5	C18	1.324255
O8	C28	1.415551
O8	C23	1.313124
O9	C26	1.323338
O9	C29	1.420321
N10	H30	1.009748
N10	C19	1.373673
N11	C23	1.351927
N11	N12	1.347989
N11	C20	1.379858
N12	C19	1.315577
N13	C19	1.340957
N13	C20	1.314624
N14	C18	1.313471
N14	C24	1.321065
N15	C26	1.303445
N15	C20	1.330765
C16	C18	1.412284
C16	C17	1.392445
C17	C22	1.521278
C17	C21	1.392148
C21	H31	1.077643
C21	C24	1.377798
C23	C25	1.369227
C24	H32	1.083587
C25	C26	1.418216
C25	H33	1.078482
C27	H35	1.086647
C27	H36	1.089562
C27	H34	1.090100
C28	H38	1.092207
C28	H37	1.085754
C28	H39	1.092123
C29	H41	1.090103
C29	H40	1.086714
C29	H42	1.090090

Total SCF energy

	Value	Units
Total Energy	-1943.81611594	Eh
Nuclear Repulsion	3285.92558822	Eh
Electronic Energy	-5229.74170416	Eh
One Electron Energy	-9207.54625243	Eh
Two Electron Energy	3977.80454827	Eh
Potential Energy	-3881.06397570	Eh
Kinetic Energy	1937.24785976	Eh
Virial Ratio	2.00339051
Dispersion correction	-0.021688380	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.63362	32.01197	-3.62165
y	8.92036	-8.54466	0.37570
z	8.13091	-6.38031	1.75060
μ [Debye]			10.26903

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1943.81611594	Eh
Final Single Point Energy	-1943.83780432
Nuclear Repulsion	3285.92558822	Eh
Dispersion correction	-0.021688380	Eh

Report data

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