Pyraclofos_CONF89_octanol

Title:	Pyraclofos_CONF89_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393588
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_CONF89_octanol
Cl	-6.923315	-1.694627	0.086273
S	2.436647	0.221845	-1.941763
P	2.716102	0.127304	0.098399
O	1.831454	1.387176	0.609677
O	4.178204	0.691032	0.345544
O	2.386634	-1.168989	0.731980
N	-1.648135	0.914069	0.608390
N	-1.582242	2.211122	0.896309
C	2.817485	-1.515133	-2.396434
C	4.264669	-1.932069	-2.207453
C	0.470808	1.377224	0.649597
C	-2.899582	0.282282	0.489408
C	-0.420108	0.355341	0.454212
C	-0.304710	2.514182	0.924339
C	5.269073	-1.054511	-2.930634
C	4.886447	0.455009	1.587849
C	-4.053131	0.963548	0.864130
C	-2.995025	-1.013281	-0.005942
C	-5.289983	0.355571	0.739039
C	-4.231955	-1.624497	-0.124178
C	4.250376	1.134825	2.774665
C	-5.375224	-0.936189	0.245186
H	2.536452	-1.562638	-3.450089
H	2.136458	-2.166891	-1.851525
H	4.504000	-1.983780	-1.143260
H	4.338273	-2.958403	-2.577808
H	-0.273154	-0.688451	0.239764
H	6.274300	-1.466779	-2.840909
H	5.292784	-0.044613	-2.521445
H	5.037555	-0.977380	-3.994065
H	0.028969	3.518153	1.137230
H	5.883755	0.850372	1.405497
H	4.977523	-0.620137	1.749728
H	-3.994603	1.969667	1.252897
H	-2.120050	-1.567197	-0.316218
H	-6.180273	0.895609	1.031355
H	-4.292345	-2.632209	-0.511885
H	4.909090	1.014336	3.635590
H	4.117224	2.203132	2.605282
H	3.288364	0.696275	3.040135

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	1.731204
S2	P3	2.061382
S2	C9	1.835444
P3	O6	1.479983
P3	O5	1.586383
P3	O4	1.622124
O4	C11	1.361268
O5	C16	1.449357
N7	N8	1.330258
N7	C13	1.357939
N7	C12	1.406923
N8	C14	1.313286
C9	C10	1.517857
C9	H23	1.091524
C9	H24	1.088812
C10	H26	1.093591
C10	H25	1.091998
C10	C15	1.517210
C11	C14	1.403419
C11	C13	1.369727
C12	C18	1.390311
C12	C17	1.391120
C13	H27	1.075679
C14	H31	1.079177
C15	H29	1.089905
C15	H28	1.090182
C15	H30	1.091071
C16	C21	1.508399
C16	H32	1.088204
C16	H33	1.091072
C17	C19	1.383867
C17	H34	1.080204
C18	H35	1.081053
C18	C20	1.384760
C19	H36	1.081529
C19	C22	1.385569
C20	H37	1.081410
C20	C22	1.384652
C21	H38	1.090694
C21	H39	1.089816
C21	H40	1.090077

Solvation input


CPCM Dielectric	-0.02648171Eh
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	-2079.47446108	Eh
Nuclear Repulsion	2244.45656247	Eh
Electronic Energy	-4323.93102356	Eh
One Electron Energy	-7320.22766470	Eh
Two Electron Energy	2996.29664115	Eh
Potential Energy	-4153.01290852	Eh
Kinetic Energy	2073.53844744	Eh
Virial Ratio	2.00286275
Dispersion correction	-0.018569230	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	41.14140	-39.36822	1.77318
y	-2.83480	2.29679	-0.53801
z	-3.09544	2.68273	-0.41271
μ [Debye]			4.82538

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.47446108	Eh
Final Single Point Energy	-2079.49303031
CPCM Dielectric	-0.02648171	Eh
Nuclear Repulsion	2244.45656247	Eh
Dispersion correction	-0.018569230	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License