Pyraclofos_CONF41_octanol

Title:	Pyraclofos_CONF41_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393631
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_CONF41_octanol
Cl	-6.678129	-1.713759	0.089802
S	3.465625	-0.275973	-0.967935
P	2.985495	0.236780	0.986833
O	1.968051	1.503493	0.878919
O	4.243624	0.941097	1.632169
O	2.482866	-0.900610	1.784103
N	-1.301758	0.715331	-0.086105
N	-0.956343	1.487552	-1.117369
C	2.788749	-1.977719	-1.092553
C	1.290601	-2.056026	-1.314280
C	0.738653	1.317962	0.319959
C	-2.581460	0.132740	-0.040071
C	-0.304294	0.584174	0.819752
C	0.283042	1.861430	-0.891155
C	0.822466	-1.417437	-2.610322
C	4.709911	2.291490	1.427017
C	-2.813235	-0.990613	0.744380
C	-3.615618	0.682928	-0.788475
C	-4.076592	-1.555636	0.791371
C	-4.875290	0.110750	-0.752698
C	5.143599	2.571616	0.009375
C	-5.101001	-1.003187	0.040402
H	3.099621	-2.534720	-0.210976
H	3.328110	-2.397108	-1.944351
H	1.031735	-3.119143	-1.317773
H	0.765065	-1.622181	-0.461747
H	-0.401504	0.024338	1.734659
H	-0.260047	-1.497870	-2.714801
H	1.275053	-1.905808	-3.475631
H	1.077114	-0.358163	-2.658144
H	0.812340	2.496406	-1.585329
H	5.553228	2.388737	2.108500
H	3.939616	2.992706	1.750266
H	-2.017378	-1.450411	1.314439
H	-3.444785	1.557534	-1.399847
H	-4.248346	-2.429538	1.404860
H	-5.675084	0.542676	-1.338817
H	5.594381	3.564408	-0.022571
H	5.891092	1.856923	-0.334707
H	4.308166	2.578019	-0.692403

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	1.730516
S2	P3	2.077152
S2	C9	1.835655
P3	O4	1.628312
P3	O5	1.579687
P3	O6	1.477136
O4	C11	1.363187
O5	C16	1.443285
N7	C12	1.406829
N7	C13	1.353777
N7	N8	1.333845
N8	C14	1.314166
C9	C10	1.516490
C9	H23	1.088150
C9	H24	1.091951
C10	C15	1.518773
C10	H25	1.094185
C10	H26	1.091431
C11	C14	1.403473
C11	C13	1.369663
C12	C18	1.390071
C12	C17	1.389606
C13	H27	1.076996
C14	H31	1.079457
C15	H29	1.091834
C15	H30	1.090502
C15	H28	1.090514
C16	H32	1.088604
C16	H33	1.090664
C16	C21	1.508729
C17	H34	1.081559
C17	C19	1.384749
C18	H35	1.080692
C18	C20	1.383995
C19	H36	1.081468
C19	C22	1.385124
C20	C22	1.385932
C20	H37	1.081557
C21	H38	1.090807
C21	H40	1.091092
C21	H39	1.089919

Solvation input


CPCM Dielectric	-0.02826523Eh
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	-2079.47355882	Eh
Nuclear Repulsion	2309.17994279	Eh
Electronic Energy	-4388.65350161	Eh
One Electron Energy	-7449.44999154	Eh
Two Electron Energy	3060.79648993	Eh
Potential Energy	-4153.00181089	Eh
Kinetic Energy	2073.52825207	Eh
Virial Ratio	2.00286724
Dispersion correction	-0.021510528	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.50532	-24.64725	0.85807
y	2.75096	-2.02193	0.72904
z	-10.33911	9.71283	-0.62628
μ [Debye]			3.27489

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.47355882	Eh
Final Single Point Energy	-2079.49506935
CPCM Dielectric	-0.02826523	Eh
Nuclear Repulsion	2309.17994279	Eh
Dispersion correction	-0.021510528	Eh

Report data

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