Pyraclofos_CONF386_octanol

Title:	Pyraclofos_CONF386_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393635
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_CONF386_octanol
Cl	-6.863706	-0.653508	1.378963
S	3.748916	-0.773020	-0.259883
P	2.762720	1.036711	-0.051107
O	1.782989	1.200082	-1.334064
O	3.815041	2.132575	-0.508171
O	2.093594	1.208547	1.256663
N	-1.425111	-0.119974	-0.850649
N	-1.016902	-0.916187	-1.840109
C	3.063165	-1.739907	1.140875
C	1.679232	-2.311589	0.897675
C	0.588379	0.536737	-1.305819
C	-2.716695	-0.264020	-0.309499
C	-0.485025	0.783759	-0.490376
C	0.207752	-0.533780	-2.129437
C	1.613259	-3.295169	-0.256666
C	4.871179	2.534228	0.396148
C	-3.736367	-0.795275	-1.090173
C	-2.974250	0.129263	0.998053
C	-5.011730	-0.924058	-0.567189
C	-4.252771	0.014458	1.517789
C	5.220685	3.971481	0.115423
C	-5.265064	-0.511091	0.731509
H	3.096858	-1.118775	2.033861
H	3.793530	-2.539779	1.277444
H	1.380907	-2.813305	1.822748
H	0.962321	-1.500836	0.751021
H	-0.645067	1.532292	0.267497
H	2.269989	-4.150189	-0.084388
H	1.910416	-2.834744	-1.199798
H	0.600011	-3.676603	-0.385848
H	0.776706	-1.021194	-2.906136
H	5.728401	1.878461	0.236274
H	4.544905	2.418623	1.431883
H	-3.542953	-1.102511	-2.108366
H	-2.185490	0.514414	1.630625
H	-5.802737	-1.334184	-1.180340
H	-4.446725	0.324191	2.535739
H	5.563840	4.111630	-0.909711
H	4.371393	4.630905	0.295342
H	6.027581	4.276003	0.782607

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	1.730646
S2	P3	2.071544
S2	C9	1.835006
P3	O4	1.622511
P3	O5	1.586570
P3	O6	1.479027
O4	C11	1.366718
O5	C16	1.447254
N7	C13	1.352883
N7	C12	1.407758
N7	N8	1.334024
N8	C14	1.315189
C9	H23	1.088285
C9	C10	1.516983
C9	H24	1.091732
C10	H25	1.093836
C10	C15	1.517987
C10	H26	1.092149
C11	C13	1.370461
C11	C14	1.403293
C12	C18	1.389496
C12	C17	1.389753
C13	H27	1.077166
C14	H31	1.079140
C15	H28	1.091803
C15	H29	1.090776
C15	H30	1.090345
C16	H33	1.092047
C16	C21	1.505542
C16	H32	1.091064
C17	C19	1.384431
C17	H34	1.080981
C18	H35	1.081957
C18	C20	1.384890
C19	C22	1.386123
C19	H36	1.081596
C20	C22	1.385343
C20	H37	1.081561
C21	H39	1.090187
C21	H38	1.090090
C21	H40	1.090390

Solvation input


CPCM Dielectric	-0.02633707Eh
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	-2079.47666804	Eh
Nuclear Repulsion	2272.23067159	Eh
Electronic Energy	-4351.70733963	Eh
One Electron Energy	-7375.85387062	Eh
Two Electron Energy	3024.14653098	Eh
Potential Energy	-4153.00813061	Eh
Kinetic Energy	2073.53146258	Eh
Virial Ratio	2.00286719
Dispersion correction	-0.020015938	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.06148	-28.74006	1.32142
y	-2.66927	2.66266	-0.00661
z	2.52886	-1.86817	0.66068
μ [Debye]			3.75525

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.47666804	Eh
Final Single Point Energy	-2079.49668398
CPCM Dielectric	-0.02633707	Eh
Nuclear Repulsion	2272.23067159	Eh
Dispersion correction	-0.020015938	Eh

Report data

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