Pyraclofos_CONF150_water

Title:	Pyraclofos_CONF150_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393575
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_CONF150_water
Cl	-6.571520	-2.107049	-0.519316
S	2.885402	0.652232	-1.177001
P	2.839244	0.220356	0.846479
O	1.804876	1.335855	1.416400
O	4.187453	0.686497	1.530340
O	2.504609	-1.177822	1.197142
N	-1.529901	0.795632	0.470096
N	-1.411934	2.080687	0.131588
C	3.211730	-1.002348	-1.917021
C	2.022093	-1.516483	-2.708156
C	0.504303	1.324707	0.984865
C	-2.731999	0.101452	0.231867
C	-0.391895	0.288240	0.999373
C	-0.176361	2.418194	0.433380
C	0.772018	-1.762493	-1.881432
C	4.881707	1.912892	1.200022
C	-2.707277	-1.264188	-0.022677
C	-3.940088	0.787274	0.244923
C	-3.890552	-1.948447	-0.246739
C	-5.122177	0.107871	0.005304
C	6.160937	1.598499	0.470291
C	-5.091223	-1.257193	-0.233048
H	3.497662	-1.696752	-1.129198
H	4.078443	-0.864118	-2.561272
H	1.801210	-0.827186	-3.526303
H	2.346531	-2.449796	-3.177042
H	-0.313273	-0.724413	1.357645
H	-0.009372	-2.213058	-2.493721
H	0.372904	-0.833205	-1.475029
H	0.968868	-2.436349	-1.046326
H	0.190626	3.416730	0.253773
H	5.075997	2.411989	2.148206
H	4.245118	2.573950	0.608057
H	-1.772415	-1.807888	-0.064649
H	-3.968620	1.848901	0.444621
H	-3.864493	-3.011043	-0.444548
H	-6.059719	0.646263	0.016973
H	6.693709	2.528200	0.269103
H	6.814137	0.959980	1.065051
H	5.967178	1.109196	-0.484527

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	1.730747
S2	C9	1.841672
S2	P3	2.069570
P3	O6	1.479813
P3	O4	1.624520
P3	O5	1.581967
O4	C11	1.370342
O5	C16	1.447461
N7	C13	1.353750
N7	N8	1.334118
N7	C12	1.408431
N8	C14	1.315914
C9	H23	1.088402
C9	H24	1.088742
C9	C10	1.518376
C10	C15	1.518776
C10	H26	1.093703
C10	H25	1.092375
C11	C14	1.401126
C11	C13	1.370272
C12	C17	1.389380
C12	C18	1.389245
C13	H27	1.077036
C14	H31	1.078894
C15	H30	1.090978
C15	H29	1.089969
C15	H28	1.090173
C16	H32	1.088990
C16	C21	1.505915
C16	H33	1.092092
C17	H34	1.082284
C17	C19	1.385119
C18	C20	1.384319
C18	H35	1.080623
C19	C22	1.385507
C19	H36	1.081165
C20	H37	1.081197
C20	C22	1.386063
C21	H39	1.090007
C21	H38	1.090260
C21	H40	1.090246

Solvation input


CPCM Dielectric	-0.03424824Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2079.46389451	Eh
Nuclear Repulsion	2287.83170632	Eh
Electronic Energy	-4367.29560082	Eh
One Electron Energy	-7406.90478074	Eh
Two Electron Energy	3039.60917992	Eh
Potential Energy	-4152.98668602	Eh
Kinetic Energy	2073.52279151	Eh
Virial Ratio	2.00286522
Dispersion correction	-0.020576203	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.15221	-29.66477	1.48745
y	1.23834	-0.59462	0.64371
z	-9.77761	8.61473	-1.16287
μ [Debye]			5.07032

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.46389451	Eh
Final Single Point Energy	-2079.48447071
CPCM Dielectric	-0.03424824	Eh
Nuclear Repulsion	2287.83170632	Eh
Dispersion correction	-0.020576203	Eh

Report data

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