Pyraclofos_CONF29_octanol

Title:	Pyraclofos_CONF29_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393650
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_CONF29_octanol
Cl	-6.894859	-1.386537	0.365133
S	3.672196	-0.365179	-0.721997
P	2.897251	0.497973	0.999961
O	1.851503	1.637427	0.485932
O	4.021429	1.415754	1.627535
O	2.311679	-0.457429	1.964276
N	-1.358048	0.530274	-0.357807
N	-0.893000	0.773822	-1.584269
C	3.102694	-2.101732	-0.543854
C	1.674754	-2.332032	-1.001350
C	0.668996	1.233808	-0.061239
C	-2.675376	0.065182	-0.182624
C	-0.444526	0.795512	0.604966
C	0.340221	1.202027	-1.425413
C	1.460188	-2.086993	-2.484571
C	5.094001	2.087981	0.933648
C	-3.039085	-0.588849	0.988110
C	-3.614555	0.263878	-1.187872
C	-4.340594	-1.029674	1.160882
C	-4.912156	-0.189141	-1.022004
C	4.628885	3.148557	-0.034095
C	-5.269850	-0.829470	0.153688
H	3.259025	-2.410079	0.488149
H	3.806031	-2.666727	-1.158934
H	1.433030	-3.373054	-0.765675
H	0.990326	-1.722075	-0.407026
H	-0.642111	0.690111	1.658674
H	2.079718	-2.754031	-3.087152
H	1.705313	-1.062636	-2.769396
H	0.420282	-2.261174	-2.762302
H	0.949999	1.475097	-2.272918
H	5.715762	1.341512	0.435259
H	5.688715	2.534251	1.728893
H	-2.320026	-0.777121	1.773914
H	-3.343130	0.774559	-2.100807
H	-4.614772	-1.536260	2.076159
H	-5.637832	-0.030256	-1.808033
H	5.508974	3.674405	-0.408560
H	4.107298	2.739156	-0.900670
H	3.983863	3.883292	0.448040

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	1.730805
S2	P3	2.076225
S2	C9	1.836215
P3	O4	1.629776
P3	O5	1.581122
P3	O6	1.478374
O4	C11	1.364048
O5	C16	1.443530
N7	C12	1.407960
N7	C13	1.353442
N7	N8	1.334089
N8	C14	1.315077
C9	C10	1.517021
C9	H23	1.088369
C9	H24	1.091891
C10	H25	1.094395
C10	C15	1.518561
C10	H26	1.092570
C11	C13	1.369622
C11	C14	1.403593
C12	C18	1.389986
C12	C17	1.389482
C13	H27	1.077242
C14	H31	1.079195
C15	H28	1.091724
C15	H29	1.091109
C15	H30	1.090357
C16	H33	1.088695
C16	C21	1.509199
C16	H32	1.091877
C17	H34	1.081656
C17	C19	1.384956
C18	H35	1.080702
C18	C20	1.384380
C19	H36	1.081450
C19	C22	1.384933
C20	H37	1.081523
C20	C22	1.385719
C21	H40	1.090111
C21	H38	1.091465
C21	H39	1.091153

Solvation input


CPCM Dielectric	-0.02864340Eh
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	-2079.47343811	Eh
Nuclear Repulsion	2291.84567258	Eh
Electronic Energy	-4371.31911069	Eh
One Electron Energy	-7415.00509236	Eh
Two Electron Energy	3043.68598168	Eh
Potential Energy	-4152.98763127	Eh
Kinetic Energy	2073.51419315	Eh
Virial Ratio	2.00287398
Dispersion correction	-0.020683199	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.42370	-27.08576	1.33794
y	-0.26415	0.58593	0.32178
z	-10.52252	9.70990	-0.81262
μ [Debye]			4.06209

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.47343811	Eh
Final Single Point Energy	-2079.49412131
CPCM Dielectric	-0.0286434	Eh
Nuclear Repulsion	2291.84567258	Eh
Dispersion correction	-0.020683199	Eh

Report data

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