Pyraclofos_CONF250_water

Title:	Pyraclofos_CONF250_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393557
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_CONF250_water
Cl	-6.831505	-0.652771	1.334866
S	3.602894	-0.873254	-0.158443
P	2.840181	1.047583	-0.132491
O	1.826693	1.180549	-1.391501
O	3.977370	1.947000	-0.774191
O	2.265578	1.447151	1.174032
N	-1.399435	-0.103169	-0.911229
N	-0.981809	-0.928191	-1.874059
C	2.925470	-1.593844	1.385967
C	1.479522	-2.039031	1.289638
C	0.627406	0.521906	-1.348335
C	-2.693797	-0.238202	-0.372495
C	-0.454312	0.798961	-0.555465
C	0.251975	-0.565973	-2.149452
C	1.242635	-3.133297	0.263779
C	5.160293	2.308749	-0.024398
C	-3.684452	-0.884408	-1.102667
C	-2.980348	0.270366	0.888468
C	-4.957235	-1.018749	-0.574091
C	-4.256562	0.149854	1.412008
C	4.924491	3.514936	0.849707
C	-5.238127	-0.495712	0.678133
H	3.082057	-0.879830	2.191960
H	3.581540	-2.445056	1.575619
H	1.199917	-2.402657	2.281947
H	0.837696	-1.178149	1.091033
H	-0.614190	1.568874	0.180511
H	1.842900	-4.016695	0.488104
H	1.497255	-2.806831	-0.745169
H	0.195987	-3.437586	0.254636
H	0.829132	-1.076343	-2.904526
H	5.915040	2.516605	-0.779838
H	5.506724	1.453675	0.561097
H	-3.472901	-1.282912	-2.084509
H	-2.217109	0.751473	1.484602
H	-5.723551	-1.522653	-1.147024
H	-4.470987	0.549102	2.393776
H	4.234224	3.304748	1.665045
H	5.873671	3.820372	1.289568
H	4.539625	4.355218	0.272262

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	1.730555
S2	P3	2.066886
S2	C9	1.833945
P3	O4	1.621710
P3	O5	1.585537
P3	O6	1.482169
O4	C11	1.368928
O5	C16	1.446499
N7	C13	1.354129
N7	C12	1.408489
N7	N8	1.334959
N8	C14	1.315016
C9	H23	1.088099
C9	C10	1.515994
C9	H24	1.091310
C10	H25	1.093197
C10	C15	1.518526
C10	H26	1.092018
C11	C13	1.369495
C11	C14	1.402219
C12	C18	1.389525
C12	C17	1.390011
C13	H27	1.077027
C14	H31	1.078761
C15	H28	1.091344
C15	H29	1.090590
C15	H30	1.090022
C16	H33	1.092690
C16	H32	1.087905
C16	C21	1.508161
C17	C19	1.384708
C17	H34	1.080543
C18	H35	1.081376
C18	C20	1.384680
C19	C22	1.385833
C19	H36	1.081393
C20	C22	1.385207
C20	H37	1.081317
C21	H39	1.089822
C21	H38	1.088772
C21	H40	1.089788

Solvation input


CPCM Dielectric	-0.03174622Eh
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	-2079.46611833	Eh
Nuclear Repulsion	2284.74980573	Eh
Electronic Energy	-4364.21592406	Eh
One Electron Energy	-7400.96533932	Eh
Two Electron Energy	3036.74941526	Eh
Potential Energy	-4153.00284816	Eh
Kinetic Energy	2073.53672983	Eh
Virial Ratio	2.00285955
Dispersion correction	-0.020520323	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.36199	-27.01351	1.34848
y	-2.87520	2.68249	-0.19271
z	5.90844	-5.21969	0.68875
μ [Debye]			3.87981

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.46611833	Eh
Final Single Point Energy	-2079.48663866
CPCM Dielectric	-0.03174622	Eh
Nuclear Repulsion	2284.74980573	Eh
Dispersion correction	-0.020520323	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License