Pyraclofos_CONF369_octanol

Title:	Pyraclofos_CONF369_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393637
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_CONF369_octanol
Cl	-7.441215	-0.404268	-0.344012
S	2.355836	-0.840389	-1.576104
P	2.895352	0.176768	0.134739
O	1.641642	1.190766	0.328196
O	4.010189	1.209706	-0.327462
O	3.216126	-0.661344	1.311793
N	-1.686433	0.258041	0.815167
N	-1.208977	-0.097977	2.008273
C	3.423430	-2.325407	-1.422939
C	4.912255	-2.068746	-1.568727
C	0.427810	0.726321	0.742634
C	-3.055921	0.099895	0.529716
C	-0.723793	0.759868	0.006095
C	0.075790	0.177327	1.986836
C	5.306689	-1.389226	-2.867743
C	4.953013	1.776844	0.614898
C	-3.615098	0.687033	-0.599335
C	-3.856992	-0.644176	1.389028
C	-4.963029	0.526578	-0.872104
C	-5.206600	-0.796196	1.122190
C	4.306256	2.701303	1.617517
C	-5.754152	-0.212393	-0.008683
H	3.064048	-2.972843	-2.224984
H	3.189971	-2.819559	-0.481080
H	5.281072	-1.496796	-0.714047
H	5.399105	-3.046055	-1.502316
H	-0.896507	1.092627	-1.003434
H	4.939997	-1.943152	-3.734041
H	6.391825	-1.324284	-2.953894
H	4.912682	-0.374524	-2.930324
H	0.699141	-0.010171	2.847342
H	5.662983	2.317943	-0.007986
H	5.494009	0.971125	1.113452
H	-3.023928	1.285049	-1.278804
H	-3.435318	-1.106765	2.269533
H	-5.386330	0.988493	-1.753516
H	-5.821170	-1.374689	1.798514
H	3.736543	3.492146	1.129571
H	3.651195	2.171146	2.309580
H	5.090377	3.173665	2.210959

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	1.730735
S2	P3	2.062200
S2	C9	1.835346
P3	O6	1.480130
P3	O5	1.588538
P3	O4	1.624009
O4	C11	1.364132
O5	C16	1.448656
N7	C13	1.353922
N7	C12	1.407832
N7	N8	1.333497
N8	C14	1.314107
C9	C10	1.517804
C9	H24	1.088939
C9	H23	1.091607
C10	H25	1.092534
C10	H26	1.093877
C10	C15	1.518146
C11	C14	1.404760
C11	C13	1.367408
C12	C18	1.390602
C12	C17	1.390024
C13	H27	1.076897
C14	H31	1.078978
C15	H29	1.090486
C15	H28	1.091682
C15	H30	1.090311
C16	H33	1.091062
C16	H32	1.088499
C16	C21	1.509359
C17	H34	1.081103
C17	C19	1.384582
C18	H35	1.080318
C18	C20	1.384108
C19	H36	1.081405
C19	C22	1.384720
C20	C22	1.385465
C20	H37	1.081557
C21	H40	1.090938
C21	H38	1.089999
C21	H39	1.090469

Solvation input


CPCM Dielectric	-0.02855784Eh
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	-2079.47539207	Eh
Nuclear Repulsion	2227.28766025	Eh
Electronic Energy	-4306.76305231	Eh
One Electron Energy	-7286.15947343	Eh
Two Electron Energy	2979.39642112	Eh
Potential Energy	-4153.00894194	Eh
Kinetic Energy	2073.53354987	Eh
Virial Ratio	2.00286556
Dispersion correction	-0.018436056	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	44.12388	-42.79872	1.32517
y	-0.21664	0.71869	0.50205
z	-4.38732	3.08314	-1.30418
μ [Debye]			4.89519

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.47539207	Eh
Final Single Point Energy	-2079.49382812
CPCM Dielectric	-0.02855784	Eh
Nuclear Repulsion	2227.28766025	Eh
Dispersion correction	-0.018436056	Eh

Report data

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