Pyraclofos_CONF16_octanol

Title:	Pyraclofos_CONF16_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393678
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_CONF16_octanol
Cl	-6.640299	-1.793630	0.579744
S	3.442141	-0.499091	-0.903798
P	2.951317	0.538808	0.826138
O	1.929661	1.712124	0.341542
O	4.208026	1.395745	1.245525
O	2.433578	-0.298255	1.926716
N	-1.326719	0.615548	-0.330405
N	-1.013115	1.105063	-1.530895
C	2.808709	-2.180982	-0.523029
C	1.318537	-2.356254	-0.743632
C	0.699931	1.355451	-0.126423
C	-2.589249	0.033885	-0.112579
C	-0.316944	0.748601	0.561876
C	0.216713	1.556605	-1.428737
C	0.861319	-2.058775	-2.161028
C	5.041894	2.200509	0.387639
C	-3.630395	0.294373	-0.996296
C	-2.800124	-0.798949	0.979951
C	-4.875553	-0.272738	-0.786691
C	-4.049040	-1.356284	1.197283
C	4.625360	3.649397	0.405192
C	-5.081186	-1.090998	0.312605
H	3.104217	-2.442193	0.491585
H	3.379865	-2.819783	-1.199484
H	1.089730	-3.397103	-0.496072
H	0.764218	-1.746623	-0.027856
H	-0.387270	0.439641	1.590999
H	-0.214322	-2.206040	-2.262662
H	1.355141	-2.713583	-2.881975
H	1.077506	-1.029301	-2.448606
H	0.720251	2.005180	-2.271542
H	5.044685	1.802884	-0.630530
H	6.050355	2.082560	0.781828
H	-3.476542	0.940218	-1.848912
H	-2.000964	-1.038253	1.668471
H	-5.679718	-0.064752	-1.479338
H	-4.203465	-2.001957	2.051009
H	5.372794	4.235530	-0.130636
H	3.665045	3.811138	-0.082513
H	4.571278	4.034139	1.423951

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	1.730863
S2	P3	2.076252
S2	C9	1.837111
P3	O5	1.577829
P3	O4	1.629504
P3	O6	1.476482
O4	C11	1.363247
O5	C16	1.441856
N7	C12	1.407040
N7	C13	1.354073
N7	N8	1.333847
N8	C14	1.314079
C9	C10	1.516575
C9	H23	1.088576
C9	H24	1.091731
C10	C15	1.518734
C10	H25	1.094077
C10	H26	1.091446
C11	C13	1.369692
C11	C14	1.403561
C12	C17	1.390250
C12	C18	1.389857
C13	H27	1.076799
C14	H31	1.079393
C15	H30	1.090530
C15	H29	1.091970
C15	H28	1.090422
C16	C21	1.507675
C16	H33	1.089170
C16	H32	1.093061
C17	H34	1.080620
C17	C19	1.384185
C18	H35	1.081657
C18	C20	1.384791
C19	H36	1.081526
C19	C22	1.385744
C20	H37	1.081475
C20	C22	1.385048
C21	H40	1.090331
C21	H39	1.089138
C21	H38	1.090560

Solvation input


CPCM Dielectric	-0.02797593Eh
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	-2079.47390311	Eh
Nuclear Repulsion	2302.64289080	Eh
Electronic Energy	-4382.11679390	Eh
One Electron Energy	-7436.36077851	Eh
Two Electron Energy	3054.24398461	Eh
Potential Energy	-4153.00858833	Eh
Kinetic Energy	2073.53468522	Eh
Virial Ratio	2.00286430
Dispersion correction	-0.021146134	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.36228	-24.23901	1.12327
y	1.77905	-1.58408	0.19497
z	-8.84583	7.91499	-0.93084
μ [Debye]			3.74103

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.47390311	Eh
Final Single Point Energy	-2079.49504924
CPCM Dielectric	-0.02797593	Eh
Nuclear Repulsion	2302.6428908	Eh
Dispersion correction	-0.021146134	Eh

Report data

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