pyroxsulam_CONF49_octanol

Title:	pyroxsulam_CONF49_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429174
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_CONF49_octanol
S	1.854533	1.677266	0.756648
F	3.580141	-2.549105	-0.078224
F	4.002953	-0.719933	0.926338
F	2.151192	-1.786047	1.310037
O	0.992405	2.475731	-1.840118
O	2.124195	0.873003	1.923397
O	2.626937	2.875176	0.508872
O	-1.329209	-2.594983	1.052481
O	-5.663388	-1.119491	-0.098170
N	0.271880	2.177252	0.856787
N	-1.856582	-0.446096	0.740093
N	-0.609529	0.002727	0.966578
N	-2.010084	1.712208	0.461693
N	1.214068	0.536480	-3.002113
N	-3.985502	0.395497	0.160055
C	1.890252	0.644277	-0.702530
C	2.347984	-0.672421	-0.765943
C	1.364000	1.210659	-1.883445
C	-0.779788	1.287593	0.778834
C	-2.701269	0.587728	0.437512
C	2.202172	-1.361030	-1.962207
C	3.018240	-1.421879	0.370416
C	-2.270150	-1.736851	0.760502
C	1.611884	-0.721919	-3.034648
C	-3.588123	-1.966266	0.472492
C	-4.401458	-0.846072	0.177943
C	0.318463	3.036804	-2.965696
C	-1.659486	-3.982863	1.073988
C	-6.537575	-0.044329	-0.429381
H	0.086645	3.107723	0.497695
H	2.529339	-2.381685	-2.080020
H	1.463342	-1.254268	-3.965992
H	-4.004194	-2.962445	0.462599
H	0.962119	3.066297	-3.844197
H	0.061333	4.051076	-2.672783
H	-0.592511	2.486476	-3.200782
H	-2.421543	-4.194879	1.824720
H	-0.742328	-4.501632	1.336698
H	-1.997731	-4.320029	0.093619
H	-6.197300	0.492098	-1.315349
H	-6.642829	0.658156	0.397512
H	-7.501189	-0.503192	-0.635563

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	1.788167
S1	O6	1.442519
S1	N10	1.662770
S1	O7	1.446717
F2	C22	1.337030
F3	C22	1.330953
F4	C22	1.329390
O5	C18	1.319230
O5	C27	1.426859
O8	C23	1.306527
O8	C28	1.426799
O9	C26	1.320403
O9	C29	1.424738
N10	H30	1.014414
N10	C19	1.379701
N11	C20	1.368884
N11	N12	1.344574
N11	C23	1.355545
N12	C19	1.309625
N13	C20	1.320143
N13	C19	1.339591
N14	C24	1.320183
N14	C18	1.314692
N15	C20	1.327851
N15	C26	1.309516
C16	C18	1.411485
C16	C17	1.395433
C17	C22	1.517314
C17	C21	1.387981
C21	C24	1.380953
C21	H31	1.078265
C23	C25	1.368442
C24	H32	1.082987
C25	H33	1.079623
C25	C26	1.415312
C27	H35	1.086583
C27	H34	1.089462
C27	H36	1.089954
C28	H37	1.090541
C28	H38	1.085963
C28	H39	1.090511
C29	H42	1.087023
C29	H40	1.090174
C29	H41	1.090099

Solvation input


CPCM Dielectric	-0.04861326Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1943.85065933	Eh
Nuclear Repulsion	3333.73707325	Eh
Electronic Energy	-5277.58773259	Eh
One Electron Energy	-9303.77663662	Eh
Two Electron Energy	4026.18890403	Eh
Potential Energy	-3881.07355146	Eh
Kinetic Energy	1937.22289213	Eh
Virial Ratio	2.00342127
Dispersion correction	-0.022725641	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.38835	29.29095	-3.09740
y	-0.75776	-2.20641	-2.96417
z	-14.00984	11.21694	-2.79290
μ [Debye]			13.00557

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1943.85065933	Eh
Final Single Point Energy	-1943.87338497
CPCM Dielectric	-0.04861326	Eh
Nuclear Repulsion	3333.73707325	Eh
Dispersion correction	-0.022725641	Eh

Report data

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