Pyraclofos_CONF126_octanol

Title:	Pyraclofos_CONF126_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393684
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_CONF126_octanol
Cl	-6.851662	-0.775805	1.382290
S	3.649272	-0.706905	-0.320136
P	2.788578	1.170422	-0.118171
O	1.737467	1.328188	-1.346352
O	3.858845	2.191326	-0.691873
O	2.224527	1.429539	1.225229
N	-1.426705	-0.080409	-0.841533
N	-0.997737	-0.872728	-1.824890
C	3.014700	-1.579655	1.164326
C	1.596945	-2.102628	1.034225
C	0.568976	0.625060	-1.303956
C	-2.715211	-0.256780	-0.302738
C	-0.508142	0.848762	-0.487536
C	0.214932	-0.459845	-2.120575
C	1.426181	-3.147223	-0.054347
C	4.701061	2.976628	0.181750
C	-3.686860	-0.923848	-1.039891
C	-3.019611	0.237045	0.959919
C	-4.958594	-1.089560	-0.518063
C	-4.294898	0.083413	1.477223
C	5.776955	2.160385	0.852686
C	-5.258332	-0.579663	0.735260
H	3.129718	-0.919904	2.022104
H	3.720310	-2.402341	1.295226
H	1.333177	-2.538394	2.002564
H	0.905661	-1.271088	0.880273
H	-0.680301	1.598581	0.266229
H	1.694816	-2.756556	-1.036533
H	0.391712	-3.487114	-0.110209
H	2.051850	-4.021255	0.137217
H	0.794643	-0.936875	-2.895779
H	4.080506	3.491608	0.916864
H	5.138143	3.731330	-0.469694
H	-3.460845	-1.310668	-2.023400
H	-2.271688	0.733865	1.562766
H	-5.710197	-1.607976	-1.097850
H	-4.522958	0.472919	2.459990
H	6.431707	2.835798	1.404910
H	5.369245	1.444597	1.567401
H	6.387352	1.622616	0.127480

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	1.730844
S2	P3	2.075076
S2	C9	1.835212
P3	O4	1.624239
P3	O5	1.586458
P3	O6	1.479871
O4	C11	1.364389
O5	C16	1.445422
N7	C13	1.353673
N7	C12	1.407713
N7	N8	1.333707
N8	C14	1.314712
C9	H23	1.088248
C9	C10	1.516726
C9	H24	1.091711
C10	H25	1.094142
C10	C15	1.518331
C10	H26	1.092261
C11	C14	1.403293
C11	C13	1.369952
C12	C18	1.389541
C12	C17	1.390135
C13	H27	1.077046
C14	H31	1.079150
C15	H30	1.091829
C15	H28	1.090630
C15	H29	1.090308
C16	C21	1.507964
C16	H33	1.088575
C16	H32	1.091185
C17	C19	1.384584
C17	H34	1.080742
C18	H35	1.081501
C18	C20	1.384761
C19	C22	1.385877
C19	H36	1.081580
C20	H37	1.081461
C20	C22	1.385057
C21	H39	1.090595
C21	H38	1.090795
C21	H40	1.089818

Solvation input


CPCM Dielectric	-0.02641546Eh
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	-2079.47510829	Eh
Nuclear Repulsion	2285.45043014	Eh
Electronic Energy	-4364.92553843	Eh
One Electron Energy	-7402.29652154	Eh
Two Electron Energy	3037.37098311	Eh
Potential Energy	-4153.00591858	Eh
Kinetic Energy	2073.53081028	Eh
Virial Ratio	2.00286675
Dispersion correction	-0.020763286	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.32546	-29.13321	1.19225
y	-5.23425	5.35724	0.12299
z	4.86036	-4.19024	0.67012
μ [Debye]			3.49037

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.47510829	Eh
Final Single Point Energy	-2079.49587158
CPCM Dielectric	-0.02641546	Eh
Nuclear Repulsion	2285.45043014	Eh
Dispersion correction	-0.020763286	Eh

Report data

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