Pyraclofos_CONF292_octanol

Title:	Pyraclofos_CONF292_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393649
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_CONF292_octanol
Cl	-6.834496	-1.297339	0.984601
S	3.701762	-0.364374	-0.994940
P	2.794846	1.009342	0.264963
O	1.719253	1.841553	-0.618900
O	3.835856	2.199413	0.382232
O	2.241257	0.404644	1.495942
N	-1.474153	0.416543	-0.793966
N	-1.109350	0.272078	-2.068391
C	3.102250	-1.954278	-0.307461
C	1.682916	-2.308177	-0.706779
C	0.523448	1.245280	-0.902678
C	-2.747173	-0.009776	-0.368466
C	-0.515747	1.005067	-0.042145
C	0.105660	0.768877	-2.154273
C	1.286460	-3.674933	-0.167718
C	5.045508	2.074051	1.163961
C	-2.951001	-0.396182	0.950294
C	-3.800683	-0.037504	-1.273809
C	-4.211095	-0.788800	1.370940
C	-5.057367	-0.442742	-0.858210
C	4.818337	2.448891	2.606637
C	-5.257705	-0.808538	0.463535
H	3.232075	-1.937891	0.773741
H	3.809368	-2.684685	-0.705996
H	0.990345	-1.554729	-0.326172
H	1.595844	-2.295019	-1.795350
H	-0.642585	1.233733	1.003045
H	1.322985	-3.699953	0.922948
H	1.944499	-4.462220	-0.540216
H	0.268838	-3.927128	-0.468156
H	0.643365	0.771492	-3.090067
H	5.756469	2.750022	0.691670
H	5.446594	1.061129	1.075575
H	-2.133821	-0.411725	1.659466
H	-3.650865	0.262968	-2.301274
H	-4.362148	-1.087939	2.399270
H	-5.875278	-0.458132	-1.565693
H	4.414360	3.457252	2.699765
H	4.145443	1.754806	3.109361
H	5.774074	2.424133	3.131767

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	1.731100
S2	P3	2.072908
S2	C9	1.832986
P3	O5	1.585472
P3	O4	1.621940
P3	O6	1.478996
O4	C11	1.366024
O5	C16	1.445709
N7	C12	1.408325
N7	C13	1.352826
N7	N8	1.333458
N8	C14	1.315460
C9	H23	1.089092
C9	C10	1.516314
C9	H24	1.091943
C10	C15	1.521771
C10	H26	1.092127
C10	H25	1.091879
C11	C13	1.370455
C11	C14	1.402853
C12	C18	1.389352
C12	C17	1.389238
C13	H27	1.077403
C14	H31	1.079279
C15	H29	1.091600
C15	H28	1.091564
C15	H30	1.090605
C16	C21	1.507788
C16	H33	1.093020
C16	H32	1.088789
C17	C19	1.385254
C17	H34	1.082104
C18	H35	1.080932
C18	C20	1.384267
C19	H36	1.081556
C19	C22	1.385340
C20	H37	1.081549
C20	C22	1.385984
C21	H40	1.090783
C21	H38	1.090258
C21	H39	1.089620

Solvation input


CPCM Dielectric	-0.02656497Eh
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	-2079.47692512	Eh
Nuclear Repulsion	2267.05986332	Eh
Electronic Energy	-4346.53678844	Eh
One Electron Energy	-7365.53230753	Eh
Two Electron Energy	3018.99551909	Eh
Potential Energy	-4153.00307058	Eh
Kinetic Energy	2073.52614546	Eh
Virial Ratio	2.00286988
Dispersion correction	-0.019486314	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.82017	-27.45661	1.36356
y	-7.78376	7.44293	-0.34083
z	4.92646	-4.51041	0.41605
μ [Debye]			3.72575

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.47692512	Eh
Final Single Point Energy	-2079.49641143
CPCM Dielectric	-0.02656497	Eh
Nuclear Repulsion	2267.05986332	Eh
Dispersion correction	-0.019486314	Eh

Report data

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