Pyraclofos_CONF95_water

Title:	Pyraclofos_CONF95_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393512
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_CONF95_water
Cl	-6.654256	-0.555030	-1.291947
S	2.854253	0.521194	-1.314657
P	3.281644	0.276598	0.698909
O	2.029887	0.940533	1.504986
O	4.428411	1.293247	1.078730
O	3.566025	-1.116183	1.109810
N	-1.202522	-0.277917	0.964010
N	-0.785069	-1.200825	1.835108
C	2.749513	-1.222989	-1.882753
C	1.417030	-1.888371	-1.599494
C	0.831500	0.283452	1.451923
C	-2.497458	-0.350169	0.416409
C	-0.248043	0.643805	0.695170
C	0.451361	-0.877989	2.142597
C	0.243671	-1.236688	-2.309774
C	4.705420	2.567622	0.457737
C	-3.413141	-1.267207	0.919882
C	-2.867207	0.493617	-0.624876
C	-4.690152	-1.334704	0.389311
C	-4.146392	0.432445	-1.150238
C	3.602195	3.580486	0.637416
C	-5.053421	-0.480893	-0.639297
H	3.584496	-1.774862	-1.456327
H	2.926835	-1.147851	-2.956932
H	1.511361	-2.926641	-1.929940
H	1.242602	-1.928172	-0.522315
H	-0.383931	1.480130	0.031141
H	0.130089	-0.188593	-2.029226
H	-0.689896	-1.744343	-2.066283
H	0.369502	-1.277057	-3.393208
H	1.022564	-1.468898	2.841370
H	4.928717	2.405197	-0.598339
H	5.618873	2.908063	0.940604
H	-3.140511	-1.931520	1.726408
H	-2.173891	1.205510	-1.049487
H	-5.395427	-2.050786	0.787970
H	-4.422002	1.096833	-1.957398
H	2.697195	3.327316	0.083982
H	3.345525	3.713411	1.687965
H	3.955408	4.538933	0.256617

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	1.730353
S2	P3	2.072906
S2	C9	1.837356
P3	O6	1.479713
P3	O5	1.578896
P3	O4	1.630173
O4	C11	1.367736
O5	C16	1.444437
N7	C12	1.407816
N7	C13	1.353838
N7	N8	1.335978
N8	C14	1.314356
C9	H23	1.087934
C9	H24	1.091306
C9	C10	1.516074
C10	H25	1.093662
C10	H26	1.091936
C10	C15	1.518539
C11	C13	1.366727
C11	C14	1.403738
C12	C18	1.390311
C12	C17	1.390295
C13	H27	1.076494
C14	H31	1.078763
C15	H29	1.090206
C15	H30	1.091463
C15	H28	1.090922
C16	C21	1.508404
C16	H32	1.091577
C16	H33	1.087868
C17	H34	1.079872
C17	C19	1.384492
C18	H35	1.080636
C18	C20	1.384219
C19	C22	1.385277
C19	H36	1.081256
C20	C22	1.384900
C20	H37	1.081147
C21	H39	1.089588
C21	H40	1.090132
C21	H38	1.090600

Solvation input


CPCM Dielectric	-0.03729709Eh
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	-2079.46377347	Eh
Nuclear Repulsion	2318.92922713	Eh
Electronic Energy	-4398.39300060	Eh
One Electron Energy	-7468.79846659	Eh
Two Electron Energy	3070.40546599	Eh
Potential Energy	-4153.00678660	Eh
Kinetic Energy	2073.54301313	Eh
Virial Ratio	2.00285538
Dispersion correction	-0.021905837	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.32971	-20.24524	0.08447
y	4.50088	-2.44187	2.05901
z	-8.16434	6.21521	-1.94913
μ [Debye]			7.20983

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.46377347	Eh
Final Single Point Energy	-2079.48567931
CPCM Dielectric	-0.03729709	Eh
Nuclear Repulsion	2318.92922713	Eh
Dispersion correction	-0.021905837	Eh

Report data

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