Pyraclofos_CONF480_octanol

Title:	Pyraclofos_CONF480_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393619
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_CONF480_octanol
Cl	-6.786691	-1.293606	-0.907940
S	2.772075	0.485835	-1.725759
P	3.147813	0.715668	0.293959
O	1.860171	1.512652	0.904819
O	4.215624	1.884381	0.283587
O	3.466517	-0.524081	1.038179
N	-1.306320	0.027732	0.865179
N	-0.805431	-0.591690	1.935694
C	2.695871	-1.343361	-1.865936
C	1.369809	-1.952880	-1.454702
C	0.705025	0.808864	1.085920
C	-2.613457	-0.272537	0.435733
C	-0.420393	0.890225	0.310917
C	0.415116	-0.132149	2.087988
C	0.198881	-1.523803	-2.321319
C	4.861704	2.325441	1.506511
C	-3.086797	0.194046	-0.785243
C	-3.435959	-1.053709	1.240832
C	-4.372886	-0.114947	-1.197288
C	-4.718082	-1.368316	0.825982
C	6.190077	1.638187	1.684013
C	-5.182631	-0.897179	-0.391143
H	3.530582	-1.765551	-1.309793
H	2.893057	-1.522597	-2.924811
H	1.492223	-3.038212	-1.520502
H	1.168955	-1.736111	-0.402945
H	-0.632553	1.498938	-0.551245
H	-0.721529	-2.013109	-2.001228
H	0.364538	-1.788301	-3.367562
H	0.032627	-0.446544	-2.276087
H	1.041953	-0.476616	2.896028
H	4.212005	2.159546	2.368244
H	4.985211	3.401225	1.391787
H	-2.471366	0.795085	-1.440117
H	-3.082916	-1.423011	2.192476
H	-4.728755	0.253425	-2.149657
H	-5.347034	-1.978693	1.459743
H	6.840078	1.798657	0.823702
H	6.690296	2.050683	2.561283
H	6.073285	0.565840	1.839735

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	1.731254
S2	C9	1.836141
S2	P3	2.067187
P3	O5	1.583104
P3	O4	1.632898
P3	O6	1.480680
O4	C11	1.364726
O5	C16	1.451722
N7	C13	1.354979
N7	C12	1.408259
N7	N8	1.334382
N8	C14	1.313052
C9	C10	1.516268
C9	H24	1.091890
C9	H23	1.088247
C10	H26	1.092485
C10	H25	1.094194
C10	C15	1.518619
C11	C13	1.368874
C11	C14	1.404882
C12	C17	1.390156
C12	C18	1.391015
C13	H27	1.076507
C14	H31	1.079125
C15	H30	1.090951
C15	H28	1.090428
C15	H29	1.091799
C16	H33	1.088911
C16	C21	1.506121
C16	H32	1.091885
C17	H34	1.081140
C17	C19	1.385382
C18	C20	1.383805
C18	H35	1.080116
C19	H36	1.081364
C19	C22	1.384718
C20	H37	1.081570
C20	C22	1.385341
C21	H40	1.089871
C21	H39	1.090860
C21	H38	1.090132

Solvation input


CPCM Dielectric	-0.02781867Eh
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	-2079.47530138	Eh
Nuclear Repulsion	2289.74286141	Eh
Electronic Energy	-4369.21816280	Eh
One Electron Energy	-7410.70621809	Eh
Two Electron Energy	3041.48805529	Eh
Potential Energy	-4152.99924063	Eh
Kinetic Energy	2073.52393925	Eh
Virial Ratio	2.00287017
Dispersion correction	-0.021059989	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.20093	-26.74273	0.45820
y	-2.01532	2.87620	0.86088
z	-1.53194	0.74787	-0.78407
μ [Debye]			3.18061

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.47530138	Eh
Final Single Point Energy	-2079.49636137
CPCM Dielectric	-0.02781867	Eh
Nuclear Repulsion	2289.74286141	Eh
Dispersion correction	-0.021059989	Eh

Report data

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