Pyraclofos_CONF278_octanol

Title:	Pyraclofos_CONF278_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393652
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_CONF278_octanol
Cl	-6.957378	-0.461517	-0.984662
S	2.788958	0.799526	-1.311845
P	3.194773	0.437219	0.694236
O	1.858339	0.920824	1.490583
O	4.216501	1.540576	1.182109
O	3.633686	-0.938508	0.998137
N	-1.339799	-0.332493	0.845388
N	-0.854787	-1.363884	1.539292
C	2.936355	-0.887697	-2.014187
C	1.702751	-1.742329	-1.799766
C	0.695858	0.224178	1.343605
C	-2.672589	-0.358666	0.391528
C	-0.427281	0.657239	0.693205
C	0.381084	-1.047711	1.851048
C	1.863314	-3.106981	-2.452591
C	4.080965	2.950407	0.890927
C	-3.261577	0.780025	-0.145483
C	-3.411817	-1.532429	0.495704
C	-4.577520	0.746840	-0.575771
C	-4.729216	-1.563857	0.073051
C	5.227910	3.410397	0.029691
C	-5.308118	-0.423947	-0.460909
H	3.836710	-1.355325	-1.618862
H	3.106272	-0.707179	-3.077252
H	1.519507	-1.869560	-0.731234
H	0.829503	-1.229628	-2.208805
H	-0.613296	1.571214	0.154959
H	2.030494	-3.021989	-3.527638
H	0.969814	-3.713615	-2.304544
H	2.706253	-3.654474	-2.027619
H	0.999672	-1.719045	2.426724
H	4.076050	3.462851	1.852581
H	3.123749	3.165078	0.408372
H	-2.719601	1.711464	-0.230164
H	-2.966518	-2.425426	0.909321
H	-5.024709	1.640368	-0.989567
H	-5.295308	-2.481120	0.162430
H	5.138040	4.483944	-0.139044
H	6.188493	3.227378	0.511404
H	5.224370	2.916850	-0.942248

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	1.730834
S2	C9	1.833503
S2	P3	2.078536
P3	O6	1.475678
P3	O4	1.629140
P3	O5	1.580932
O4	C11	1.363188
O5	C16	1.445953
N7	C13	1.354776
N7	C12	1.408191
N7	N8	1.334356
N8	C14	1.313215
C9	C10	1.515965
C9	H23	1.088851
C9	H24	1.091589
C10	H25	1.091571
C10	C15	1.521261
C10	H26	1.092125
C11	C13	1.368212
C11	C14	1.405092
C12	C17	1.389930
C12	C18	1.391054
C13	H27	1.076875
C14	H31	1.079233
C15	H30	1.091282
C15	H28	1.091283
C15	H29	1.090076
C16	H32	1.089680
C16	H33	1.093255
C16	C21	1.506254
C17	H34	1.080966
C17	C19	1.384903
C18	H35	1.080192
C18	C20	1.383894
C19	C22	1.384814
C19	H36	1.081479
C20	C22	1.385509
C20	H37	1.081582
C21	H39	1.090075
C21	H40	1.090076
C21	H38	1.090436

Solvation input


CPCM Dielectric	-0.02996870Eh
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	-2079.47472611	Eh
Nuclear Repulsion	2261.14373151	Eh
Electronic Energy	-4340.61845762	Eh
One Electron Energy	-7353.22356074	Eh
Two Electron Energy	3012.60510313	Eh
Potential Energy	-4152.99959176	Eh
Kinetic Energy	2073.52486565	Eh
Virial Ratio	2.00286944
Dispersion correction	-0.019174325	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.25318	-28.35775	-0.10457
y	0.19353	1.86133	2.05486
z	-10.06601	8.57364	-1.49237
μ [Debye]			6.46064

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.47472611	Eh
Final Single Point Energy	-2079.49390043
CPCM Dielectric	-0.0299687	Eh
Nuclear Repulsion	2261.14373151	Eh
Dispersion correction	-0.019174325	Eh

Report data

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