Pyraclofos_CONF723_octanol

Title:	Pyraclofos_CONF723_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393592
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_CONF723_octanol
Cl	-7.419897	1.258072	0.548659
S	4.210787	-0.511223	-1.706361
P	2.797251	-0.036903	-0.291289
O	1.493535	-0.827908	-0.859888
O	2.493119	1.483422	-0.636342
O	3.099933	-0.348691	1.124089
N	-1.736842	-0.358250	0.392757
N	-1.228119	-1.050764	1.412293
C	4.579611	-2.252793	-1.237988
C	5.649939	-2.388547	-0.172106
C	0.323131	-0.752978	-0.158206
C	-3.087023	0.040575	0.423600
C	-0.825363	-0.146546	-0.587606
C	0.023483	-1.298798	1.101375
C	7.015393	-1.889445	-0.609393
C	2.562251	2.530421	0.362429
C	-3.654312	0.716480	-0.650511
C	-3.864038	-0.254292	1.539101
C	-4.986714	1.092725	-0.611579
C	-5.195511	0.121100	1.577949
C	1.265243	2.654307	1.119287
C	-5.753112	0.792295	0.501831
H	4.897840	-2.715983	-2.173498
H	3.650116	-2.741721	-0.947302
H	5.331577	-1.880950	0.739793
H	5.712900	-3.452341	0.075746
H	-1.031618	0.390917	-1.497653
H	7.000472	-0.825528	-0.852150
H	7.371261	-2.426993	-1.490388
H	7.751687	-2.030749	0.182439
H	0.660026	-1.860302	1.767252
H	2.777705	3.438313	-0.198764
H	3.400606	2.349058	1.036241
H	-3.082589	0.960267	-1.535066
H	-3.437973	-0.778225	2.382036
H	-5.415443	1.616363	-1.455114
H	-5.788378	-0.116093	2.450961
H	1.048260	1.760712	1.705731
H	1.337201	3.494650	1.811448
H	0.426458	2.846136	0.449718

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	1.731275
S2	P3	2.055600
S2	C9	1.840780
P3	O4	1.627473
P3	O5	1.588378
P3	O6	1.480582
O4	C11	1.366681
O5	C16	1.448630
N7	N8	1.333352
N7	C13	1.355258
N7	C12	1.408191
N8	C14	1.313278
C9	H23	1.091327
C9	H24	1.089729
C9	C10	1.516620
C10	C15	1.518153
C10	H26	1.094099
C10	H25	1.091132
C11	C13	1.367912
C11	C14	1.405081
C12	C18	1.391058
C12	C17	1.390100
C13	H27	1.076844
C14	H31	1.078826
C15	H30	1.090456
C15	H29	1.091674
C15	H28	1.091363
C16	C21	1.506788
C16	H32	1.088864
C16	H33	1.090759
C17	C19	1.385053
C17	H34	1.081081
C18	C20	1.383925
C18	H35	1.080082
C19	C22	1.384668
C19	H36	1.081460
C20	C22	1.385443
C20	H37	1.081620
C21	H39	1.091073
C21	H40	1.090267
C21	H38	1.090647

Solvation input


CPCM Dielectric	-0.02792840Eh
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	-2079.47426630	Eh
Nuclear Repulsion	2223.74381524	Eh
Electronic Energy	-4303.21808154	Eh
One Electron Energy	-7278.83173448	Eh
Two Electron Energy	2975.61365293	Eh
Potential Energy	-4153.00312657	Eh
Kinetic Energy	2073.52886027	Eh
Virial Ratio	2.00286729
Dispersion correction	-0.018619906	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.35101	-37.82591	0.52510
y	-3.40575	3.87765	0.47190
z	1.52238	-2.63547	-1.11309
μ [Debye]			3.35035

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.4742663	Eh
Final Single Point Energy	-2079.49288621
CPCM Dielectric	-0.0279284	Eh
Nuclear Repulsion	2223.74381524	Eh
Dispersion correction	-0.018619906	Eh

Report data

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