Pyraclofos_CONF205_water

Title:	Pyraclofos_CONF205_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393568
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_CONF205_water
Cl	-6.654399	-1.079286	1.182509
S	3.490451	-1.063757	-0.632238
P	3.022344	0.734011	0.275618
O	2.030837	1.495111	-0.769728
O	4.340339	1.588146	0.069351
O	2.475999	0.640172	1.650503
N	-1.274863	0.330461	-0.797221
N	-0.932922	0.039927	-2.054706
C	2.853179	-2.259405	0.608748
C	1.353390	-2.472704	0.566435
C	0.783357	0.977715	-0.984607
C	-2.557506	0.001323	-0.319196
C	-0.263098	0.904850	-0.104190
C	0.317982	0.422816	-2.185392
C	0.850096	-3.022031	-0.756302
C	4.647867	2.737141	0.902025
C	-3.597823	-0.197807	-1.219032
C	-2.783326	-0.135050	1.045117
C	-4.857955	-0.534942	-0.756363
C	-4.047294	-0.458365	1.510038
C	3.742256	3.914155	0.640013
C	-5.077329	-0.659977	0.606055
H	3.197777	-1.955484	1.595120
H	3.380587	-3.180381	0.354520
H	1.115122	-3.175653	1.369063
H	0.838313	-1.543692	0.816218
H	-0.358063	1.239080	0.915047
H	1.305574	-3.988387	-0.978674
H	1.076060	-2.351110	-1.585420
H	-0.230816	-3.161062	-0.733125
H	0.847187	0.297648	-3.117209
H	5.679034	2.978851	0.655035
H	4.615952	2.437292	1.950039
H	-3.433844	-0.092046	-2.281608
H	-1.983855	-0.009020	1.762512
H	-5.661656	-0.691335	-1.462438
H	-4.213720	-0.563076	2.573267
H	3.735718	4.189003	-0.414518
H	2.717828	3.730289	0.963776
H	4.114271	4.769542	1.204525

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	1.730685
S2	P3	2.067679
S2	C9	1.837318
P3	O4	1.629450
P3	O5	1.584047
P3	O6	1.482433
O4	C11	1.367508
O5	C16	1.451933
N7	C12	1.407840
N7	C13	1.354209
N7	N8	1.335141
N8	C14	1.314703
C9	C10	1.515472
C9	H23	1.088139
C9	H24	1.091324
C10	C15	1.518123
C10	H25	1.093216
C10	H26	1.091219
C11	C14	1.402274
C11	C13	1.369493
C12	C17	1.389826
C12	C18	1.389583
C13	H27	1.076834
C14	H31	1.078892
C15	H29	1.090244
C15	H28	1.091216
C15	H30	1.090063
C16	H32	1.087535
C16	H33	1.090533
C16	C21	1.508026
C17	H34	1.080344
C17	C19	1.384072
C18	C20	1.385027
C18	H35	1.081523
C19	C22	1.385620
C19	H36	1.081173
C20	H37	1.081258
C20	C22	1.385209
C21	H38	1.089780
C21	H40	1.090301
C21	H39	1.089992

Solvation input


CPCM Dielectric	-0.03130194Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2079.46440366	Eh
Nuclear Repulsion	2301.77337761	Eh
Electronic Energy	-4381.23778127	Eh
One Electron Energy	-7435.05733653	Eh
Two Electron Energy	3053.81955527	Eh
Potential Energy	-4153.00562098	Eh
Kinetic Energy	2073.54121733	Eh
Virial Ratio	2.00285656
Dispersion correction	-0.021100406	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.22507	-21.46142	0.76365
y	-0.31199	0.58415	0.27216
z	1.39731	-0.85476	0.54255
μ [Debye]			2.47951

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.46440366	Eh
Final Single Point Energy	-2079.48550406
CPCM Dielectric	-0.03130194	Eh
Nuclear Repulsion	2301.77337761	Eh
Dispersion correction	-0.021100406	Eh

Report data

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