Pyraclofos_CONF4_octanol

Title:	Pyraclofos_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393633
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_CONF4_octanol
Cl	-6.774979	0.704212	-0.688611
S	2.539349	0.130315	-1.581938
P	3.084167	0.510378	0.375638
O	2.198545	-0.418045	1.357004
O	2.423761	1.932122	0.644535
O	4.518454	0.330838	0.680820
N	-1.252345	-0.724358	0.819715
N	-0.981723	-1.938773	1.291219
C	3.725152	-1.204097	-2.001891
C	3.449568	-2.534458	-1.325974
C	0.879940	-0.711910	1.201582
C	-2.568024	-0.383603	0.454811
C	-0.154312	0.067269	0.751764
C	0.312733	-1.954018	1.522852
C	2.087102	-3.123244	-1.647103
C	3.019673	3.144859	0.122363
C	-3.639685	-0.968319	1.118416
C	-2.794275	0.528892	-0.567456
C	-4.935620	-0.637964	0.761613
C	-4.090260	0.871601	-0.915993
C	3.997513	3.742755	1.100953
C	-5.153863	0.283966	-0.250481
H	4.731980	-0.844319	-1.795103
H	3.630741	-1.294861	-3.085973
H	4.233023	-3.220038	-1.661524
H	3.580870	-2.441290	-0.245501
H	-0.199810	1.093023	0.426843
H	1.274137	-2.488152	-1.293231
H	1.966342	-4.099483	-1.176727
H	1.957971	-3.256891	-2.723041
H	0.803472	-2.834315	1.909084
H	2.183213	3.817552	-0.058824
H	3.496199	2.947257	-0.840780
H	-3.470647	-1.677086	1.917135
H	-1.969718	0.968646	-1.113114
H	-5.766509	-1.093753	1.282671
H	-4.259632	1.581891	-1.713716
H	4.370905	4.684341	0.696457
H	3.525169	3.956947	2.059281
H	4.853593	3.091029	1.270061

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	1.731064
S2	C9	1.833888
S2	P3	2.067215
P3	O6	1.477346
P3	O5	1.590534
P3	O4	1.615356
O4	C11	1.359865
O5	C16	1.448622
N7	N8	1.330547
N7	C12	1.407224
N7	C13	1.355348
N8	C14	1.315106
C9	H24	1.091964
C9	H23	1.088992
C9	C10	1.517455
C10	C15	1.518587
C10	H26	1.092402
C10	H25	1.093808
C11	C14	1.402772
C11	C13	1.370815
C12	C18	1.388836
C12	C17	1.389504
C13	H27	1.076947
C14	H31	1.079316
C15	H29	1.090357
C15	H28	1.090633
C15	H30	1.091869
C16	H32	1.088582
C16	H33	1.092597
C16	C21	1.507080
C17	C19	1.384157
C17	H34	1.081146
C18	C20	1.385101
C18	H35	1.082137
C19	C22	1.386333
C19	H36	1.081490
C20	H37	1.081462
C20	C22	1.385450
C21	H38	1.090698
C21	H39	1.089670
C21	H40	1.089136

Solvation input


CPCM Dielectric	-0.02954703Eh
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	-2079.47575092	Eh
Nuclear Repulsion	2281.36177989	Eh
Electronic Energy	-4360.83753081	Eh
One Electron Energy	-7393.52969144	Eh
Two Electron Energy	3032.69216063	Eh
Potential Energy	-4153.00440455	Eh
Kinetic Energy	2073.52865363	Eh
Virial Ratio	2.00286810
Dispersion correction	-0.019813736	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.52602	-29.66147	-0.13545
y	-2.49340	3.52950	1.03610
z	-5.35295	3.98381	-1.36913
μ [Debye]			4.37778

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.47575092	Eh
Final Single Point Energy	-2079.49556466
CPCM Dielectric	-0.02954703	Eh
Nuclear Repulsion	2281.36177989	Eh
Dispersion correction	-0.019813736	Eh

Report data

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