pyroxsulam_CONF50_octanol

Title:	pyroxsulam_CONF50_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429173
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_CONF50_octanol
S	1.762843	1.478242	-0.985833
F	3.969028	-0.842467	-0.795093
F	3.677525	-2.446467	0.577018
F	2.134626	-2.007157	-0.831152
O	1.091724	2.806478	1.446133
O	2.531652	2.702262	-1.047265
O	1.961101	0.443098	-1.971624
O	-1.475908	-2.752302	-0.306351
O	-5.898720	-1.105280	-0.254597
N	0.179046	1.950555	-1.084107
N	-1.990531	-0.596310	-0.603276
N	-0.713135	-0.197520	-0.741032
N	-2.136821	1.559711	-0.899797
N	1.468199	1.167205	2.973017
N	-4.164031	0.329416	-0.588883
C	1.925831	0.776098	0.650442
C	2.433886	-0.487642	0.957003
C	1.493191	1.581538	1.725456
C	-0.883302	1.089406	-0.914411
C	-2.847813	0.466713	-0.697822
C	2.419186	-0.900468	2.281822
C	3.047721	-1.444220	-0.046102
C	-2.427748	-1.859820	-0.379829
C	1.908161	-0.048674	3.240938
C	-3.779949	-2.031794	-0.259548
C	-4.602064	-0.886306	-0.376302
C	0.570859	3.617986	2.497137
C	-1.842356	-4.111150	-0.068949
C	-6.788475	0.001999	-0.359280
H	-0.006038	2.935990	-0.932517
H	2.792219	-1.865577	2.585500
H	1.866742	-0.363497	4.276321
H	-4.217461	-3.002442	-0.080654
H	-0.312484	3.166917	2.948935
H	0.296018	4.558082	2.026687
H	1.318419	3.803728	3.267682
H	-0.912071	-4.670888	-0.049292
H	-2.476510	-4.492222	-0.870609
H	-2.349962	-4.217794	0.890541
H	-6.719970	0.482725	-1.335450
H	-6.601690	0.742860	0.418716
H	-7.786298	-0.409761	-0.230982

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	1.788006
S1	O6	1.446743
S1	N10	1.655642
S1	O7	1.443126
F2	C22	1.331128
F3	C22	1.337696
F4	C22	1.329264
O5	C18	1.318967
O5	C27	1.426343
O8	C23	1.306875
O8	C28	1.427274
O9	C26	1.320636
O9	C29	1.424321
N10	H30	1.014060
N10	C19	1.378027
N11	N12	1.345270
N11	C20	1.368901
N11	C23	1.355561
N12	C19	1.309655
N13	C19	1.338921
N13	C20	1.319450
N14	C18	1.314802
N14	C24	1.320496
N15	C20	1.327836
N15	C26	1.309597
C16	C18	1.411229
C16	C17	1.396115
C17	C21	1.387727
C17	C22	1.515934
C21	H31	1.078336
C21	C24	1.380798
C23	C25	1.368390
C24	H32	1.082981
C25	C26	1.414796
C25	H33	1.079619
C27	H36	1.089535
C27	H35	1.086573
C27	H34	1.089899
C28	H37	1.085874
C28	H39	1.090714
C28	H38	1.090883
C29	H41	1.090432
C29	H42	1.087041
C29	H40	1.090274

Solvation input


CPCM Dielectric	-0.04880164Eh
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	-1943.85230976	Eh
Nuclear Repulsion	3302.27681174	Eh
Electronic Energy	-5246.12912150	Eh
One Electron Energy	-9241.08740482	Eh
Two Electron Energy	3994.95828332	Eh
Potential Energy	-3881.07207523	Eh
Kinetic Energy	1937.21976547	Eh
Virial Ratio	2.00342374
Dispersion correction	-0.021860280	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.14187	29.23368	-2.90818
y	2.11920	-4.38187	-2.26267
z	12.79147	-9.47673	3.31474
μ [Debye]			12.59786

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1943.85230976	Eh
Final Single Point Energy	-1943.87417004
CPCM Dielectric	-0.04880164	Eh
Nuclear Repulsion	3302.27681174	Eh
Dispersion correction	-0.021860280	Eh

Report data

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