Pyraclofos_CONF271_octanol

Title:	Pyraclofos_CONF271_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393655
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_CONF271_octanol
Cl	-6.831467	-0.712199	-1.124805
S	2.516045	1.178763	-1.227468
P	3.083827	0.668247	0.702419
O	1.810048	1.008510	1.653673
O	3.976754	1.873293	1.213959
O	3.611814	-0.707158	0.833052
N	-1.309807	-0.392503	0.938582
N	-0.772293	-1.426764	1.587652
C	2.452176	-0.450312	-2.062988
C	1.196711	-1.252481	-1.781890
C	0.679050	0.262368	1.491267
C	-2.621058	-0.476671	0.434464
C	-0.463801	0.659558	0.851825
C	0.438702	-1.048875	1.932905
C	1.155023	-2.514436	-2.630788
C	5.418026	1.873903	1.111329
C	-3.515234	-1.387413	0.984675
C	-3.023652	0.348225	-0.608679
C	-4.808562	-1.467026	0.497321
C	-4.321579	0.280088	-1.086642
C	5.904964	2.214849	-0.274710
C	-5.208173	-0.627129	-0.530162
H	3.356332	-1.005492	-1.815872
H	2.514995	-0.189251	-3.121352
H	1.159694	-1.523862	-0.725604
H	0.316016	-0.638402	-1.983264
H	-0.721018	1.595579	0.384988
H	2.012178	-3.159539	-2.430231
H	1.156081	-2.280850	-3.697015
H	0.253515	-3.091036	-2.420799
H	1.095670	-1.711109	2.475805
H	5.808858	0.910330	1.442223
H	5.741211	2.626657	1.828530
H	-3.211716	-2.033090	1.796522
H	-2.335424	1.041729	-1.072940
H	-5.499455	-2.176952	0.931207
H	-4.626808	0.927705	-1.897103
H	6.989423	2.328634	-0.243574
H	5.676652	1.434265	-0.999967
H	5.481796	3.154808	-0.629329

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	1.730873
S2	P3	2.075444
S2	C9	1.831955
P3	O6	1.479045
P3	O5	1.584654
P3	O4	1.625785
O4	C11	1.364646
O5	C16	1.444922
N7	C13	1.352806
N7	C12	1.407337
N7	N8	1.334132
N8	C14	1.314728
C9	H23	1.089399
C9	H24	1.091894
C9	C10	1.516141
C10	C15	1.521478
C10	H25	1.091219
C10	H26	1.092368
C11	C13	1.368486
C11	C14	1.404340
C12	C18	1.389490
C12	C17	1.389868
C13	H27	1.077141
C14	H31	1.079306
C15	H29	1.091514
C15	H28	1.091373
C15	H30	1.090541
C16	H32	1.091198
C16	H33	1.088790
C16	C21	1.508130
C17	H34	1.080795
C17	C19	1.384395
C18	H35	1.081732
C18	C20	1.384813
C19	C22	1.385943
C19	H36	1.081474
C20	C22	1.385194
C20	H37	1.081397
C21	H38	1.090856
C21	H39	1.089695
C21	H40	1.090114

Solvation input


CPCM Dielectric	-0.02806317Eh
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	-2079.47540634	Eh
Nuclear Repulsion	2281.65391831	Eh
Electronic Energy	-4361.12932464	Eh
One Electron Energy	-7394.46862214	Eh
Two Electron Energy	3033.33929750	Eh
Potential Energy	-4153.01292487	Eh
Kinetic Energy	2073.53751853	Eh
Virial Ratio	2.00286365
Dispersion correction	-0.020347498	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.08555	-29.47501	0.61054
y	-3.03237	4.21252	1.18014
z	-10.63227	9.37796	-1.25431
μ [Debye]			4.64446

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.47540634	Eh
Final Single Point Energy	-2079.49575384
CPCM Dielectric	-0.02806317	Eh
Nuclear Repulsion	2281.65391831	Eh
Dispersion correction	-0.020347498	Eh

Report data

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