Pyraclofos_CONF648_octanol

Title:	Pyraclofos_CONF648_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393603
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_CONF648_octanol
Cl	-7.221015	-0.858804	1.508245
S	3.136481	-0.548038	-1.798474
P	2.583308	0.296746	-0.001743
O	1.528203	1.436553	-0.479116
O	3.818838	1.203140	0.410057
O	2.064585	-0.639794	1.019278
N	-1.870060	0.602850	-0.513210
N	-1.667795	0.719426	-1.825918
C	3.864130	-2.127010	-1.217959
C	5.197639	-1.978351	-0.508338
C	0.225839	1.105912	-0.717875
C	-3.146591	0.264748	-0.025882
C	-0.744676	0.825261	0.205658
C	-0.397319	1.022235	-1.972039
C	5.808279	-3.338449	-0.203256
C	3.900855	1.840052	1.709281
C	-3.480967	0.507063	1.300992
C	-4.076878	-0.314284	-0.881325
C	-4.733214	0.155697	1.776515
C	-5.333042	-0.653774	-0.410139
C	5.350906	1.925916	2.106692
C	-5.653754	-0.422008	0.917842
H	3.978874	-2.703359	-2.138038
H	3.128091	-2.644543	-0.603207
H	5.879233	-1.393644	-1.129475
H	5.065907	-1.424200	0.423473
H	-0.698861	0.759467	1.279747
H	6.763325	-3.226791	0.311254
H	5.990413	-3.908733	-1.115855
H	5.157146	-3.934822	0.438075
H	0.031870	1.180426	-2.949879
H	3.331978	1.270433	2.446072
H	3.453964	2.832191	1.627685
H	-2.783239	0.979623	1.979156
H	-3.826308	-0.506662	-1.914676
H	-4.983757	0.346487	2.811099
H	-6.050951	-1.104916	-1.081526
H	5.934745	2.492048	1.380352
H	5.428216	2.437563	3.066744
H	5.794620	0.936220	2.218301

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	1.730801
S2	P3	2.061044
S2	C9	1.832928
P3	O5	1.586715
P3	O6	1.479414
P3	O4	1.624897
O4	C11	1.364728
O5	C16	1.449264
N7	C13	1.353782
N7	N8	1.333305
N7	C12	1.407598
N8	C14	1.314212
C9	C10	1.517863
C9	H23	1.091737
C9	H24	1.089731
C10	H25	1.091908
C10	C15	1.521783
C10	H26	1.092112
C11	C14	1.402945
C11	C13	1.368787
C12	C17	1.389647
C12	C18	1.390142
C13	H27	1.077077
C14	H31	1.079536
C15	H28	1.090551
C15	H30	1.091302
C15	H29	1.091436
C16	C21	1.505973
C16	H32	1.091306
C16	H33	1.091196
C17	H34	1.081686
C17	C19	1.384811
C18	H35	1.080560
C18	C20	1.383914
C19	C22	1.385083
C19	H36	1.081451
C20	C22	1.385679
C20	H37	1.081519
C21	H39	1.090623
C21	H40	1.090338
C21	H38	1.090387

Solvation input


CPCM Dielectric	-0.02853778Eh
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	-2079.47696210	Eh
Nuclear Repulsion	2202.50216310	Eh
Electronic Energy	-4281.97912520	Eh
One Electron Energy	-7236.57735819	Eh
Two Electron Energy	2954.59823300	Eh
Potential Energy	-4153.00863371	Eh
Kinetic Energy	2073.53167161	Eh
Virial Ratio	2.00286723
Dispersion correction	-0.017453117	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	46.53489	-44.83773	1.69716
y	-5.78570	6.08314	0.29744
z	4.22538	-3.45684	0.76854
μ [Debye]			4.79551

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.4769621	Eh
Final Single Point Energy	-2079.49441522
CPCM Dielectric	-0.02853778	Eh
Nuclear Repulsion	2202.5021631	Eh
Dispersion correction	-0.017453117	Eh

Report data

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