pyroxsulam_CONF47_gas

Title:	pyroxsulam_CONF47_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429191
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_CONF47_gas
S	1.729680	1.581586	0.929985
F	2.044555	-1.907918	0.975061
F	3.602418	-2.471484	-0.372015
F	3.915401	-0.802355	0.920241
O	1.128538	2.764522	-1.619845
O	1.921043	0.617112	1.975918
O	2.437923	2.836383	0.911932
O	-1.464424	-2.817690	0.669971
O	-5.867815	-1.226800	0.038389
N	0.116935	1.993316	0.912431
N	-1.984589	-0.639220	0.574986
N	-0.722451	-0.205854	0.759469
N	-2.163861	1.539506	0.568777
N	1.616618	1.064379	-3.034782
N	-4.160160	0.254260	0.275083
C	1.940928	0.782274	-0.668850
C	2.438864	-0.500031	-0.885780
C	1.565191	1.530158	-1.807522
C	-0.909687	1.093223	0.752780
C	-2.853325	0.425635	0.460611
C	2.489012	-0.978211	-2.192528
C	2.991029	-1.417325	0.193143
C	-2.411041	-1.921380	0.527766
C	2.058810	-0.166401	-3.218766
C	-3.752733	-2.123419	0.340897
C	-4.580496	-0.978362	0.219525
C	0.789853	3.539742	-2.760819
C	-1.837371	-4.182332	0.702050
C	-6.744931	-0.115652	-0.071518
H	-0.091453	2.950455	0.668469
H	2.863137	-1.963193	-2.418731
H	2.081411	-0.520876	-4.242421
H	-4.184455	-3.110284	0.288833
H	1.637144	3.646921	-3.437316
H	0.506746	4.514604	-2.373922
H	-0.044608	3.103714	-3.309830
H	-0.919521	-4.740499	0.859047
H	-2.292669	-4.496027	-0.239783
H	-2.526739	-4.387446	1.523617
H	-6.498073	0.508427	-0.930649
H	-6.719387	0.506628	0.823280
H	-7.738557	-0.537382	-0.197375

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	1.799944
S1	O7	1.440989
S1	N10	1.664565
S1	O6	1.435551
F2	C22	1.322078
F3	C22	1.343299
F4	C22	1.327149
O5	C18	1.322703
O5	C27	1.420386
O8	C23	1.311365
O8	C28	1.415050
O9	C26	1.323526
O9	C29	1.419881
N10	H30	1.009484
N10	C19	1.374630
N11	N12	1.347157
N11	C20	1.379021
N11	C23	1.352045
N12	C19	1.312518
N13	C19	1.343867
N13	C20	1.314446
N14	C18	1.313683
N14	C24	1.320683
N15	C20	1.331018
N15	C26	1.303505
C16	C18	1.413182
C16	C17	1.392589
C17	C21	1.392394
C17	C22	1.519996
C21	H31	1.077649
C21	C24	1.377416
C23	C25	1.369627
C24	H32	1.083528
C25	H33	1.078423
C25	C26	1.418125
C27	H36	1.089889
C27	H35	1.086368
C27	H34	1.089513
C28	H39	1.091912
C28	H37	1.085655
C28	H38	1.092131
C29	H40	1.090192
C29	H42	1.086733
C29	H41	1.090206

Total SCF energy

	Value	Units
Total Energy	-1943.81720122	Eh
Nuclear Repulsion	3298.85717552	Eh
Electronic Energy	-5242.67437674	Eh
One Electron Energy	-9233.16791700	Eh
Two Electron Energy	3990.49354027	Eh
Potential Energy	-3881.07631302	Eh
Kinetic Energy	1937.25911180	Eh
Virial Ratio	2.00338524
Dispersion correction	-0.021755356	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.88706	28.87109	-2.01597
y	1.03660	-2.76848	-1.73188
z	-13.09135	11.09107	-2.00028
μ [Debye]			8.45493

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1943.81720122	Eh
Final Single Point Energy	-1943.83895658
Nuclear Repulsion	3298.85717552	Eh
Dispersion correction	-0.021755356	Eh

Report data

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