Pyraclofos_CONF15_water

Title:	Pyraclofos_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393576
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_CONF15_water
Cl	-6.588680	-1.760678	0.107095
S	3.337148	-0.478923	-1.029345
P	2.998205	0.347441	0.841674
O	2.012675	1.615021	0.572449
O	4.314786	1.097137	1.288186
O	2.511024	-0.611231	1.858433
N	-1.270677	0.763804	-0.309647
N	-0.937276	1.473818	-1.389292
C	2.745228	-2.201942	-0.790023
C	1.238687	-2.372190	-0.816579
C	0.772920	1.388150	0.040137
C	-2.538217	0.156989	-0.216612
C	-0.265226	0.685292	0.592768
C	0.306987	1.856485	-1.196425
C	0.580435	-1.900172	-2.100591
C	4.968481	2.146933	0.533457
C	-2.701352	-0.995737	0.541544
C	-3.622512	0.710972	-0.885626
C	-3.950896	-1.583518	0.649459
C	-4.868814	0.114983	-0.792603
C	4.745156	3.485675	1.187913
C	-5.027099	-1.024371	-0.019639
H	3.183943	-2.595870	0.124193
H	3.207766	-2.732941	-1.623729
H	1.050355	-3.440855	-0.679211
H	0.789908	-1.873544	0.044254
H	-0.363573	0.184824	1.541572
H	0.983180	-2.426418	-2.968207
H	0.729897	-0.832133	-2.261780
H	-0.494504	-2.081167	-2.073354
H	0.829062	2.448241	-1.932059
H	4.621835	2.155742	-0.502792
H	6.025306	1.885617	0.523726
H	-1.861145	-1.458154	1.041923
H	-3.506029	1.607949	-1.476581
H	-4.070841	-2.479548	1.242428
H	-5.709872	0.550407	-1.314210
H	5.311614	4.241339	0.642764
H	3.695923	3.779694	1.171931
H	5.095462	3.488601	2.220358

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	1.731111
S2	C9	1.837509
S2	P3	2.073276
P3	O5	1.579494
P3	O6	1.479931
P3	O4	1.628039
O4	C11	1.368144
O5	C16	1.448794
N7	C12	1.408381
N7	C13	1.353310
N7	N8	1.334507
N8	C14	1.315987
C9	H23	1.087861
C9	H24	1.091314
C9	C10	1.516363
C10	H26	1.091368
C10	H25	1.093793
C10	C15	1.518151
C11	C13	1.370094
C11	C14	1.401969
C12	C18	1.389306
C12	C17	1.389313
C13	H27	1.077204
C14	H31	1.078840
C15	H30	1.090410
C15	H29	1.090426
C15	H28	1.091740
C16	H33	1.088696
C16	H32	1.092727
C16	C21	1.506790
C17	H34	1.081738
C17	C19	1.385097
C18	H35	1.080446
C18	C20	1.384603
C19	H36	1.081142
C19	C22	1.385117
C20	C22	1.385877
C20	H37	1.081225
C21	H40	1.090259
C21	H39	1.089767
C21	H38	1.090454

Solvation input


CPCM Dielectric	-0.03438398Eh
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	-2079.46484926	Eh
Nuclear Repulsion	2308.95710425	Eh
Electronic Energy	-4388.42195351	Eh
One Electron Energy	-7448.98720645	Eh
Two Electron Energy	3060.56525294	Eh
Potential Energy	-4152.98084815	Eh
Kinetic Energy	2073.51599889	Eh
Virial Ratio	2.00286897
Dispersion correction	-0.021695719	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.29695	-23.38480	0.91215
y	2.34373	-2.02894	0.31479
z	-6.17927	5.20612	-0.97316
μ [Debye]			3.48342

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.46484926	Eh
Final Single Point Energy	-2079.48654498
CPCM Dielectric	-0.03438398	Eh
Nuclear Repulsion	2308.95710425	Eh
Dispersion correction	-0.021695719	Eh

Report data

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