Pyraclofos_CONF254_octanol

Title:	Pyraclofos_CONF254_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393658
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_CONF254_octanol
Cl	-7.035900	1.164649	1.130585
S	4.677939	-0.197598	-0.484637
P	2.753026	0.296517	0.055523
O	1.854181	-0.583944	-0.963099
O	2.562560	1.738358	-0.586880
O	2.411517	0.132287	1.485030
N	-1.619935	-0.572781	-0.457536
N	-1.467234	-1.759840	-1.039799
C	5.014382	-1.588879	0.662306
C	4.178159	-2.834713	0.432766
C	0.509227	-0.751953	-0.824465
C	-2.905229	-0.141353	-0.080426
C	-0.442269	0.086050	-0.306028
C	-0.180437	-1.890725	-1.267243
C	4.282227	-3.412833	-0.967309
C	3.053105	2.925615	0.078206
C	-3.067313	0.874860	0.853487
C	-4.022392	-0.747733	-0.644888
C	-4.338870	1.284686	1.220345
C	-5.292447	-0.347968	-0.269055
C	1.955661	3.599234	0.861812
C	-5.445578	0.667755	0.661111
H	4.916636	-1.221028	1.682519
H	6.072403	-1.798843	0.493925
H	4.525316	-3.573094	1.161207
H	3.134194	-2.638404	0.687129
H	-0.370261	1.073710	0.118300
H	3.879003	-2.734364	-1.719782
H	3.725079	-4.347399	-1.039359
H	5.319262	-3.625517	-1.233963
H	0.219730	-2.776567	-1.736666
H	3.420585	3.571304	-0.718228
H	3.903072	2.682774	0.720699
H	-2.215613	1.349627	1.321718
H	-3.908854	-1.534480	-1.376663
H	-4.454543	2.073819	1.950729
H	-6.155084	-0.828466	-0.710424
H	2.338938	4.529825	1.282299
H	1.105514	3.848172	0.226120
H	1.608137	2.978813	1.687939

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	1.731021
S2	P3	2.059420
S2	C9	1.834212
P3	O4	1.618865
P3	O5	1.589926
P3	O6	1.478881
O4	C11	1.362479
O5	C16	1.446566
N7	C13	1.357907
N7	C12	1.407239
N7	N8	1.330961
N8	C14	1.313281
C9	H23	1.088900
C9	C10	1.517913
C9	H24	1.091717
C10	H26	1.092291
C10	H25	1.093778
C10	C15	1.518309
C11	C13	1.369807
C11	C14	1.403029
C12	C18	1.390815
C12	C17	1.389660
C13	H27	1.077363
C14	H31	1.079448
C15	H30	1.091687
C15	H28	1.090470
C15	H29	1.090421
C16	H33	1.092800
C16	C21	1.507377
C16	H32	1.089157
C17	H34	1.081682
C17	C19	1.385424
C18	C20	1.383511
C18	H35	1.080443
C19	H36	1.081467
C19	C22	1.384973
C20	H37	1.081586
C20	C22	1.385767
C21	H38	1.090738
C21	H39	1.090332
C21	H40	1.090037

Solvation input


CPCM Dielectric	-0.02858692Eh
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	-2079.47527471	Eh
Nuclear Repulsion	2241.25058587	Eh
Electronic Energy	-4320.72586058	Eh
One Electron Energy	-7313.78360577	Eh
Two Electron Energy	2993.05774519	Eh
Potential Energy	-4153.00172579	Eh
Kinetic Energy	2073.52645108	Eh
Virial Ratio	2.00286894
Dispersion correction	-0.018743053	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.38004	-30.83636	1.54368
y	-4.67181	5.55734	0.88554
z	0.57392	-0.61198	-0.03807
μ [Debye]			4.52453

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.47527471	Eh
Final Single Point Energy	-2079.49401776
CPCM Dielectric	-0.02858692	Eh
Nuclear Repulsion	2241.25058587	Eh
Dispersion correction	-0.018743053	Eh

Report data

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