Pyraclofos_CONF180_octanol

Title:	Pyraclofos_CONF180_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393673
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_CONF180_octanol
Cl	-6.712365	-0.802350	-1.201618
S	2.712471	0.645223	-1.381004
P	3.218301	0.404269	0.620246
O	1.964332	1.022307	1.458632
O	4.339730	1.467202	0.950612
O	3.592577	-0.970013	1.003708
N	-1.237877	-0.293035	0.961981
N	-0.767369	-1.217725	1.801049
C	2.653153	-1.099438	-1.952617
C	1.360996	-1.824083	-1.626842
C	0.785548	0.334672	1.422006
C	-2.539993	-0.411340	0.441758
C	-0.325575	0.672586	0.699121
C	0.461269	-0.856400	2.093280
C	0.137351	-1.238392	-2.309942
C	4.237767	2.886072	0.704549
C	-2.991198	0.465324	-0.538462
C	-3.381383	-1.416236	0.906793
C	-4.274768	0.346669	-1.043085
C	-4.663323	-1.538843	0.398153
C	5.611127	3.408754	0.375571
C	-5.106999	-0.654503	-0.571409
H	3.523677	-1.619840	-1.559919
H	2.787601	-1.013454	-3.032357
H	1.495129	-2.860614	-1.950436
H	1.216757	-1.862496	-0.545348
H	-0.508618	1.516304	0.056785
H	-0.765636	-1.774840	-2.016073
H	0.221885	-1.306614	-3.396481
H	-0.005501	-0.187057	-2.055683
H	1.069419	-1.442594	2.764606
H	3.838423	3.356437	1.603799
H	3.545038	3.089595	-0.116364
H	-2.359146	1.248572	-0.931912
H	-3.044557	-2.108341	1.664543
H	-4.612284	1.036507	-1.804202
H	-5.308472	-2.324860	0.766273
H	5.556442	4.486447	0.220792
H	6.313987	3.222985	1.187981
H	6.001453	2.956091	-0.535974

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	1.730960
S2	P3	2.078202
S2	C9	1.836873
P3	O6	1.475051
P3	O5	1.580054
P3	O4	1.630123
O4	C11	1.365180
O5	C16	1.443654
N7	C12	1.407172
N7	C13	1.354184
N7	N8	1.334340
N8	C14	1.313585
C9	H23	1.087585
C9	H24	1.091471
C9	C10	1.516875
C10	H25	1.094121
C10	H26	1.091746
C10	C15	1.518870
C11	C13	1.367970
C11	C14	1.405140
C12	C17	1.390308
C12	C18	1.390687
C13	H27	1.076086
C14	H31	1.078957
C15	H28	1.090652
C15	H29	1.091956
C15	H30	1.091036
C16	H32	1.090582
C16	C21	1.505836
C16	H33	1.093249
C17	H34	1.080634
C17	C19	1.384296
C18	H35	1.080114
C18	C20	1.384600
C19	C22	1.384714
C19	H36	1.081246
C20	C22	1.385264
C20	H37	1.081458
C21	H40	1.090033
C21	H38	1.090123
C21	H39	1.090198

Solvation input


CPCM Dielectric	-0.03030594Eh
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	-2079.47478394	Eh
Nuclear Repulsion	2300.14774618	Eh
Electronic Energy	-4379.62253012	Eh
One Electron Energy	-7431.09479156	Eh
Two Electron Energy	3051.47226144	Eh
Potential Energy	-4153.00918351	Eh
Kinetic Energy	2073.53439957	Eh
Virial Ratio	2.00286486
Dispersion correction	-0.021294712	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.92200	-24.06126	-0.13926
y	4.79992	-2.84320	1.95672
z	-8.07421	6.56847	-1.50574
μ [Debye]			6.28570

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.47478394	Eh
Final Single Point Energy	-2079.49607865
CPCM Dielectric	-0.03030594	Eh
Nuclear Repulsion	2300.14774618	Eh
Dispersion correction	-0.021294712	Eh

Report data

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