Pyraclofos_CONF471_octanol

Title:	Pyraclofos_CONF471_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393620
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_CONF471_octanol
Cl	-6.818307	-0.859205	1.292165
S	3.747329	-0.814530	-0.841227
P	2.889393	0.874817	-0.019839
O	1.818665	1.437371	-1.117603
O	4.053406	1.932402	-0.212939
O	2.296681	0.693556	1.323520
N	-1.416570	0.126974	-0.868633
N	-1.031688	-0.477946	-1.993637
C	3.179878	-2.115197	0.317895
C	1.765985	-2.597477	0.057329
C	0.609777	0.811657	-1.209296
C	-2.703815	-0.103703	-0.349243
C	-0.452438	0.923168	-0.351844
C	0.200872	-0.077619	-2.215385
C	1.402717	-3.748998	0.983528
C	3.888660	3.325738	0.155019
C	-3.729367	-0.494551	-1.201651
C	-2.948718	0.052592	1.009321
C	-4.995563	-0.731501	-0.695198
C	-4.218615	-0.170114	1.515124
C	4.194296	3.556535	1.613276
C	-5.234154	-0.565131	0.659985
H	3.312220	-1.757966	1.338344
H	3.899153	-2.922193	0.164275
H	1.061382	-1.775122	0.198673
H	1.675766	-2.914134	-0.984059
H	-0.587641	1.516284	0.537133
H	0.395050	-4.110038	0.774946
H	1.433270	-3.444783	2.031163
H	2.085815	-4.591787	0.862487
H	0.757428	-0.428579	-3.071079
H	2.883413	3.669236	-0.097342
H	4.588348	3.865732	-0.480895
H	-3.546595	-0.613403	-2.260240
H	-2.156009	0.329402	1.691444
H	-5.790189	-1.036106	-1.362529
H	-4.401808	-0.048482	2.573951
H	4.129217	4.625256	1.821646
H	3.485367	3.048179	2.265777
H	5.202210	3.228164	1.867635

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	1.730801
S2	P3	2.065097
S2	C9	1.832293
P3	O5	1.584519
P3	O4	1.633405
P3	O6	1.479451
O4	C11	1.364308
O5	C16	1.450489
N7	C12	1.407117
N7	C13	1.352977
N7	N8	1.334053
N8	C14	1.314777
C9	H23	1.089240
C9	C10	1.516437
C9	H24	1.091878
C10	C15	1.521778
C10	H26	1.092200
C10	H25	1.092113
C11	C14	1.403649
C11	C13	1.369657
C12	C18	1.389281
C12	C17	1.389647
C13	H27	1.077194
C14	H31	1.079416
C15	H29	1.091338
C15	H30	1.091589
C15	H28	1.090527
C16	C21	1.507712
C16	H32	1.091878
C16	H33	1.088827
C17	C19	1.384158
C17	H34	1.080806
C18	C20	1.384945
C18	H35	1.081805
C19	C22	1.386047
C19	H36	1.081455
C20	H37	1.081420
C20	C22	1.385143
C21	H40	1.090145
C21	H38	1.090788
C21	H39	1.089387

Solvation input


CPCM Dielectric	-0.02667987Eh
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	-2079.47583119	Eh
Nuclear Repulsion	2266.36338807	Eh
Electronic Energy	-4345.83921926	Eh
One Electron Energy	-7364.14750121	Eh
Two Electron Energy	3018.30828195	Eh
Potential Energy	-4153.00677573	Eh
Kinetic Energy	2073.53094454	Eh
Virial Ratio	2.00286704
Dispersion correction	-0.019330897	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.90177	-24.31868	0.58310
y	-2.86161	3.49794	0.63632
z	6.10671	-5.88816	0.21854
μ [Debye]			2.26301

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.47583119	Eh
Final Single Point Energy	-2079.49516209
CPCM Dielectric	-0.02667987	Eh
Nuclear Repulsion	2266.36338807	Eh
Dispersion correction	-0.019330897	Eh

Report data

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