Pyraclofos_CONF71_water

Title:	Pyraclofos_CONF71_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393515
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_CONF71_water
Cl	-7.027421	-1.412483	-0.290986
S	3.140935	0.131053	-1.467578
P	3.343932	0.442374	0.563449
O	1.940677	0.105470	1.286456
O	3.368979	2.028042	0.663572
O	4.429127	-0.310107	1.230905
N	-1.395546	0.266521	0.280792
N	-1.033031	1.493060	-0.095206
C	3.533030	-1.658413	-1.575390
C	2.442337	-2.573539	-1.051324
C	0.706393	0.415139	0.789600
C	-2.733317	-0.149573	0.133227
C	-0.366637	-0.433439	0.816487
C	0.242738	1.605717	0.205805
C	1.128041	-2.455692	-1.803012
C	4.576551	2.775054	0.367192
C	-3.225934	-1.206353	0.889090
C	-3.567474	0.513522	-0.759728
C	-4.545639	-1.603065	0.750217
C	-4.890369	0.126465	-0.889567
C	5.403280	2.984892	1.609186
C	-5.372503	-0.930525	-0.134142
H	4.485125	-1.829860	-1.075924
H	3.693448	-1.820249	-2.642640
H	2.823830	-3.594333	-1.140648
H	2.289841	-2.404987	0.017150
H	-0.447772	-1.452380	1.156568
H	0.393241	-3.159603	-1.412233
H	1.262644	-2.671739	-2.864323
H	0.699599	-1.456186	-1.719899
H	0.772401	2.522859	0.003512
H	4.231196	3.722279	-0.042046
H	5.150865	2.269180	-0.412259
H	-2.602958	-1.723541	1.605706
H	-3.195430	1.334227	-1.355471
H	-4.921671	-2.423947	1.344961
H	-5.534157	0.650457	-1.582626
H	6.264715	3.604688	1.359912
H	4.834495	3.498896	2.383714
H	5.775386	2.044385	2.013618

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	1.730791
S2	P3	2.064752
S2	C9	1.835089
P3	O5	1.589023
P3	O6	1.479653
P3	O4	1.614115
O4	C11	1.366096
O5	C16	1.450551
N7	C12	1.408737
N7	N8	1.333113
N7	C13	1.354831
N8	C14	1.315631
C9	H23	1.088736
C9	H24	1.091305
C9	C10	1.517139
C10	C15	1.518650
C10	H26	1.092383
C10	H25	1.093406
C11	C14	1.404731
C11	C13	1.368284
C12	C18	1.390281
C12	C17	1.389527
C13	H27	1.077255
C14	H31	1.078246
C15	H29	1.091410
C15	H30	1.090634
C15	H28	1.090014
C16	H33	1.092378
C16	H32	1.088109
C16	C21	1.506672
C17	H34	1.081259
C17	C19	1.385023
C18	H35	1.080224
C18	C20	1.384457
C19	C22	1.384957
C19	H36	1.081188
C20	H37	1.081370
C20	C22	1.385766
C21	H40	1.089303
C21	H39	1.089775
C21	H38	1.090117

Solvation input


CPCM Dielectric	-0.03605014Eh
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	-2079.46592935	Eh
Nuclear Repulsion	2267.13413817	Eh
Electronic Energy	-4346.60006753	Eh
One Electron Energy	-7365.30904335	Eh
Two Electron Energy	3018.70897582	Eh
Potential Energy	-4152.98764434	Eh
Kinetic Energy	2073.52171499	Eh
Virial Ratio	2.00286672
Dispersion correction	-0.019939318	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.91750	-29.68204	0.23546
y	-0.67438	0.35673	-0.31764
z	-4.17017	3.13967	-1.03050
μ [Debye]			2.80551

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.46592935	Eh
Final Single Point Energy	-2079.48586867
CPCM Dielectric	-0.03605014	Eh
Nuclear Repulsion	2267.13413817	Eh
Dispersion correction	-0.019939318	Eh

Report data

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