pyroxsulam_CONF48_water

Title:	pyroxsulam_CONF48_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429158
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_CONF48_water
S	1.861742	1.632698	0.867871
F	3.760206	-2.465511	-0.165549
F	4.079410	-0.666139	0.929771
F	2.283989	-1.845011	1.245715
O	0.923788	2.508298	-1.673264
O	2.127730	0.782711	2.005160
O	2.642864	2.838214	0.680523
O	-1.342001	-2.642587	0.894733
O	-5.646951	-1.065541	-0.228812
N	0.281845	2.133951	0.999758
N	-1.840616	-0.471909	0.677063
N	-0.600013	-0.041164	0.962360
N	-1.977217	1.700270	0.487157
N	1.233901	0.643581	-2.940985
N	-3.949018	0.420718	0.096197
C	1.912660	0.666461	-0.637813
C	2.436060	-0.621372	-0.769527
C	1.353344	1.265237	-1.786794
C	-0.765163	1.248491	0.819690
C	-2.665278	0.579546	0.401012
C	2.324197	-1.252822	-2.000175
C	3.138443	-1.392244	0.330479
C	-2.268989	-1.759018	0.627517
C	1.699371	-0.589521	-3.037857
C	-3.583514	-1.958035	0.309980
C	-4.381172	-0.815848	0.060092
C	0.182362	3.092077	-2.744708
C	-1.697957	-4.026101	0.861309
C	-6.520826	0.030302	-0.490333
H	0.107613	3.069279	0.646072
H	2.704322	-2.247397	-2.171729
H	1.582155	-1.077537	-3.997563
H	-4.011292	-2.947521	0.250607
H	-0.708813	2.508677	-2.974105
H	0.790923	3.199139	-3.641446
H	-0.112301	4.075210	-2.389284
H	-2.042511	-4.316389	-0.131684
H	-2.465452	-4.250081	1.602714
H	-0.791231	-4.572049	1.103048
H	-6.195663	0.605553	-1.356758
H	-6.604839	0.691061	0.371943
H	-7.490965	-0.412250	-0.697961

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	1.789774
S1	O6	1.444525
S1	N10	1.662746
S1	O7	1.448627
F2	C22	1.335865
F3	C22	1.331089
F4	C22	1.331445
O5	C18	1.320079
O5	C27	1.427761
O8	C23	1.308207
O8	C28	1.428962
O9	C26	1.322123
O9	C29	1.425806
N10	H30	1.015032
N10	C19	1.383000
N11	C20	1.364489
N11	N12	1.343887
N11	C23	1.357427
N12	C19	1.307991
N13	C19	1.335574
N13	C20	1.317904
N14	C24	1.321585
N14	C18	1.316389
N15	C20	1.328957
N15	C26	1.310403
C16	C18	1.411214
C16	C17	1.396356
C17	C22	1.515783
C17	C21	1.387709
C21	C24	1.381000
C21	H31	1.078474
C23	C25	1.366899
C24	H32	1.083021
C25	H33	1.079630
C25	C26	1.415377
C27	H36	1.086141
C27	H35	1.089012
C27	H34	1.089574
C28	H38	1.090366
C28	H39	1.085656
C28	H37	1.090422
C29	H41	1.089578
C29	H40	1.089650
C29	H42	1.086339

Solvation input


CPCM Dielectric	-0.05799272Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
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	-1943.85141862	Eh
Nuclear Repulsion	3333.24307958	Eh
Electronic Energy	-5277.09449821	Eh
One Electron Energy	-9302.89419739	Eh
Two Electron Energy	4025.79969918	Eh
Potential Energy	-3881.08000726	Eh
Kinetic Energy	1937.22858864	Eh
Virial Ratio	2.00341871
Dispersion correction	-0.022794880	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.25069	29.94123	-3.30946
y	-0.38903	-2.63218	-3.02121
z	-14.12529	10.97562	-3.14967
μ [Debye]			13.92216

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1943.85141862	Eh
Final Single Point Energy	-1943.8742135
CPCM Dielectric	-0.05799272	Eh
Nuclear Repulsion	3333.24307958	Eh
Dispersion correction	-0.022794880	Eh

Report data

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