Pyraclofos_CONF407_water

Title:	Pyraclofos_CONF407_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393542
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_CONF407_water
Cl	-6.669095	-1.127707	-1.106968
S	2.546074	0.846595	-1.739796
P	3.150528	0.761816	0.237092
O	1.947043	1.461871	1.088779
O	4.241985	1.905768	0.333199
O	3.519710	-0.587816	0.727108
N	-1.232281	0.006242	0.903240
N	-0.723416	-0.740579	1.887016
C	2.404773	-0.929729	-2.171780
C	1.153092	-1.605527	-1.647686
C	0.778804	0.754716	1.199112
C	-2.531178	-0.252332	0.423176
C	-0.351857	0.928634	0.448211
C	0.500928	-0.302293	2.078415
C	1.049000	-3.027427	-2.179754
C	5.346091	1.829733	1.273090
C	-3.391736	-1.055621	1.162897
C	-2.952119	0.279023	-0.790100
C	-4.664061	-1.327182	0.689883
C	-4.229607	0.018791	-1.257595
C	4.903918	1.985276	2.705861
C	-5.077918	-0.787049	-0.516856
H	3.312070	-1.441366	-1.854161
H	2.407459	-0.916576	-3.263219
H	1.167041	-1.622540	-0.556313
H	0.273755	-1.029879	-1.944656
H	-0.574930	1.634187	-0.333531
H	1.912029	-3.627089	-1.886588
H	0.988963	-3.042026	-3.268984
H	0.157598	-3.521138	-1.792748
H	1.137034	-0.740778	2.831392
H	6.005774	2.642543	0.977929
H	5.880330	0.891231	1.121671
H	-3.079089	-1.476316	2.107045
H	-2.298521	0.890575	-1.396366
H	-5.324906	-1.956392	1.270111
H	-4.546543	0.438672	-2.202099
H	5.790494	2.016263	3.339732
H	4.351584	2.911817	2.858640
H	4.291007	1.149243	3.043356

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	1.730932
S2	C9	1.833549
S2	P3	2.068970
P3	O6	1.482538
P3	O5	1.584027
P3	O4	1.632123
O4	C11	1.370045
O5	C16	1.451973
N7	C13	1.353885
N7	C12	1.408707
N7	N8	1.335852
N8	C14	1.314438
C9	C10	1.515943
C9	H24	1.091522
C9	H23	1.088964
C10	C15	1.521753
C10	H25	1.091595
C10	H26	1.092152
C11	C14	1.402732
C11	C13	1.368391
C12	C18	1.389809
C12	C17	1.390331
C13	H27	1.076423
C14	H31	1.078830
C15	H28	1.091036
C15	H30	1.090010
C15	H29	1.090981
C16	C21	1.507496
C16	H33	1.090470
C16	H32	1.087640
C17	C19	1.384304
C17	H34	1.079883
C18	H35	1.081085
C18	C20	1.385008
C19	H36	1.081335
C19	C22	1.385366
C20	H37	1.081127
C20	C22	1.384812
C21	H38	1.090307
C21	H39	1.089446
C21	H40	1.090190

Solvation input


CPCM Dielectric	-0.03343901Eh
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	-2079.46406133	Eh
Nuclear Repulsion	2287.20856676	Eh
Electronic Energy	-4366.67262809	Eh
One Electron Energy	-7405.80801037	Eh
Two Electron Energy	3039.13538228	Eh
Potential Energy	-4152.99232564	Eh
Kinetic Energy	2073.52826431	Eh
Virial Ratio	2.00286266
Dispersion correction	-0.020291909	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.37369	-25.87855	0.49514
y	-5.37756	6.24711	0.86955
z	0.40612	-1.26171	-0.85558
μ [Debye]			3.34640

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.46406133	Eh
Final Single Point Energy	-2079.48435323
CPCM Dielectric	-0.03343901	Eh
Nuclear Repulsion	2287.20856676	Eh
Dispersion correction	-0.020291909	Eh

Report data

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