Pyraclofos_CONF67_water

Title:	Pyraclofos_CONF67_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393518
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_CONF67_water
Cl	-6.643459	-0.729851	-1.216168
S	2.788049	0.389307	-1.489582
P	3.303751	0.339858	0.521150
O	2.074209	1.065217	1.306791
O	4.458434	1.394558	0.741132
O	3.638945	-1.005492	1.036084
N	-1.171114	-0.188101	0.942645
N	-0.737892	-1.023243	1.891184
C	2.675389	-1.402500	-1.881114
C	1.361327	-2.044361	-1.481080
C	0.871424	0.414045	1.336486
C	-2.473230	-0.319521	0.422057
C	-0.222072	0.701942	0.568358
C	0.503739	-0.673870	2.143286
C	0.157537	-1.486733	-2.220346
C	4.445636	2.769225	0.290205
C	-2.859804	0.411447	-0.695806
C	-3.377692	-1.185271	1.027166
C	-4.143622	0.287382	-1.198903
C	-4.659340	-1.315836	0.519660
C	4.036603	3.709168	1.395376
C	-5.038128	-0.575868	-0.588534
H	3.531831	-1.906810	-1.437992
H	2.808962	-1.432148	-2.964115
H	1.457252	-3.112255	-1.696521
H	1.222303	-1.965864	-0.400872
H	-0.371278	1.467462	-0.173518
H	0.247897	-1.651292	-3.295757
H	0.041808	-0.413876	-2.059320
H	-0.761711	-1.970432	-1.888637
H	1.088661	-1.194406	2.885562
H	3.797733	2.882885	-0.582350
H	5.464502	2.970541	-0.035623
H	-2.176546	1.081413	-1.198319
H	-3.092297	-1.761249	1.895027
H	-4.432709	0.863153	-2.067224
H	-5.355180	-1.992025	0.997091
H	2.992692	3.586847	1.678889
H	4.659651	3.577998	2.279881
H	4.167798	4.733414	1.046248

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	1.730527
S2	C9	1.837542
S2	P3	2.076400
P3	O6	1.479013
P3	O5	1.579265
P3	O4	1.629463
O4	C11	1.368064
O5	C16	1.446792
N7	C12	1.408471
N7	C13	1.353864
N7	N8	1.335990
N8	C14	1.314254
C9	H23	1.088200
C9	H24	1.091610
C9	C10	1.516170
C10	H25	1.093624
C10	H26	1.091943
C10	C15	1.518741
C11	C13	1.366982
C11	C14	1.403452
C12	C17	1.390457
C12	C18	1.390587
C13	H27	1.076412
C14	H31	1.078919
C15	H30	1.090418
C15	H28	1.091675
C15	H29	1.091029
C16	H32	1.092726
C16	H33	1.088476
C16	C21	1.507383
C17	H34	1.080840
C17	C19	1.384445
C18	H35	1.079992
C18	C20	1.384641
C19	C22	1.384880
C19	H36	1.081233
C20	C22	1.385326
C20	H37	1.081372
C21	H40	1.090038
C21	H39	1.089836
C21	H38	1.088619

Solvation input


CPCM Dielectric	-0.03698042Eh
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	-2079.46431426	Eh
Nuclear Repulsion	2312.12137843	Eh
Electronic Energy	-4391.58569269	Eh
One Electron Energy	-7455.08518181	Eh
Two Electron Energy	3063.49948912	Eh
Potential Energy	-4152.99146477	Eh
Kinetic Energy	2073.52715051	Eh
Virial Ratio	2.00286332
Dispersion correction	-0.021694214	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.25504	-20.45549	-0.20045
y	4.26355	-2.30689	1.95665
z	-5.42932	3.60690	-1.82243
μ [Debye]			6.81558

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.46431426	Eh
Final Single Point Energy	-2079.48600847
CPCM Dielectric	-0.03698042	Eh
Nuclear Repulsion	2312.12137843	Eh
Dispersion correction	-0.021694214	Eh

Report data

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