Pyraclofos_CONF170_octanol

Title:	Pyraclofos_CONF170_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393676
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H18ClN2O3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
Pyraclofos_CONF170_octanol
Cl	-6.360621	-2.391089	-0.190126
S	3.147670	0.449562	-1.186744
P	2.859607	0.758780	0.844585
O	1.746689	1.933418	0.981736
O	4.090054	1.649692	1.298926
O	2.559320	-0.466922	1.617689
N	-1.489508	0.921839	0.104926
N	-1.358256	1.963716	-0.715603
C	2.477840	-1.239635	-1.438427
C	1.025107	-1.254499	-1.871519
C	0.490953	1.700064	0.502255
C	-2.652074	0.129780	0.053907
C	-0.394332	0.720736	0.873597
C	-0.155750	2.447137	-0.492961
C	0.527074	-2.674990	-2.092781
C	5.260837	1.074609	1.923413
C	-2.574127	-1.238192	0.280393
C	-3.872323	0.721953	-0.245425
C	-3.719573	-2.015195	0.217219
C	-5.015065	-0.055053	-0.323738
C	6.116282	0.280722	0.968025
C	-4.931839	-1.419171	-0.089904
H	2.641137	-1.818247	-0.530252
H	3.119029	-1.666506	-2.211439
H	0.412972	-0.767611	-1.111771
H	0.910481	-0.671438	-2.787822
H	-0.333261	-0.059838	1.614040
H	0.600627	-3.269938	-1.180954
H	1.098627	-3.186716	-2.869064
H	-0.518795	-2.674024	-2.401864
H	0.212955	3.303800	-1.036422
H	4.953401	0.465636	2.775085
H	5.809676	1.932094	2.308247
H	-1.625126	-1.715434	0.488409
H	-3.937212	1.787406	-0.417919
H	-3.653820	-3.080777	0.390200
H	-5.963307	0.409581	-0.557879
H	7.029806	-0.012602	1.487326
H	5.626141	-0.632443	0.629554
H	6.402919	0.868076	0.095808

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C22	1.730921
S2	P3	2.074824
S2	C9	1.834503
P3	O4	1.623937
P3	O5	1.585607
P3	O6	1.479935
O4	C11	1.364269
O5	C16	1.446180
N7	C12	1.407665
N7	C13	1.353037
N7	N8	1.332667
N8	C14	1.315023
C9	H23	1.089146
C9	H24	1.091279
C9	C10	1.515989
C10	C15	1.521443
C10	H26	1.092113
C10	H25	1.090406
C11	C13	1.371389
C11	C14	1.402426
C12	C18	1.388984
C12	C17	1.388783
C13	H27	1.077628
C14	H31	1.079428
C15	H29	1.091399
C15	H28	1.091239
C15	H30	1.090585
C16	H33	1.088394
C16	H32	1.091197
C16	C21	1.508247
C17	C19	1.385558
C17	H34	1.082420
C18	H35	1.081275
C18	C20	1.384099
C19	H36	1.081532
C19	C22	1.385337
C20	C22	1.386515
C20	H37	1.081605
C21	H38	1.090981
C21	H40	1.089912
C21	H39	1.090262

Solvation input


CPCM Dielectric	-0.02684488Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2079.47438081	Eh
Nuclear Repulsion	2293.14416331	Eh
Electronic Energy	-4372.61854412	Eh
One Electron Energy	-7417.35784741	Eh
Two Electron Energy	3044.73930329	Eh
Potential Energy	-4153.01057599	Eh
Kinetic Energy	2073.53619518	Eh
Virial Ratio	2.00286380
Dispersion correction	-0.020873602	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.69006	-26.51758	1.17248
y	-7.48675	6.76138	-0.72537
z	-5.76409	5.55332	-0.21077
μ [Debye]			3.54515

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.47438081	Eh
Final Single Point Energy	-2079.49525441
CPCM Dielectric	-0.02684488	Eh
Nuclear Repulsion	2293.14416331	Eh
Dispersion correction	-0.020873602	Eh

Report data

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