Pyraclofos_CONF126_water

Title:	Pyraclofos_CONF126_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393580
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_CONF126_water
Cl	-6.865446	-0.755244	1.384467
S	3.660264	-0.696367	-0.336653
P	2.781609	1.168768	-0.127256
O	1.726690	1.323294	-1.351364
O	3.837093	2.209754	-0.691969
O	2.213731	1.414646	1.219486
N	-1.444729	-0.081218	-0.856198
N	-1.013744	-0.876104	-1.838438
C	3.060494	-1.572377	1.160477
C	1.643206	-2.100293	1.053987
C	0.555879	0.614828	-1.307477
C	-2.734529	-0.252035	-0.316051
C	-0.523050	0.842115	-0.495219
C	0.204368	-0.469434	-2.123754
C	1.462139	-3.142670	-0.035198
C	4.691195	2.973257	0.193441
C	-3.713492	-0.907830	-1.053132
C	-3.030049	0.237184	0.950439
C	-4.984154	-1.068888	-0.526664
C	-4.304002	0.089103	1.472483
C	5.754444	2.133847	0.855574
C	-5.274361	-0.564239	0.730862
H	3.190311	-0.912734	2.015891
H	3.771237	-2.392507	1.275022
H	1.399087	-2.540280	2.024973
H	0.945740	-1.271460	0.913702
H	-0.697168	1.593735	0.256216
H	1.696399	-2.741197	-1.021842
H	0.433676	-3.502312	-0.063634
H	2.109842	-4.004320	0.135519
H	0.786623	-0.947829	-2.895494
H	4.075023	3.485843	0.933124
H	5.138512	3.728880	-0.448799
H	-3.496483	-1.290362	-2.039893
H	-2.276498	0.726655	1.551851
H	-5.741375	-1.579216	-1.105812
H	-4.525265	0.474456	2.458145
H	6.416593	2.794818	1.415409
H	5.336070	1.415804	1.561496
H	6.357738	1.596662	0.124670

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	1.730674
S2	P3	2.072344
S2	C9	1.835352
P3	O4	1.623322
P3	O5	1.586379
P3	O6	1.482112
O4	C11	1.369178
O5	C16	1.447887
N7	C13	1.353640
N7	C12	1.408730
N7	N8	1.335061
N8	C14	1.315516
C9	H23	1.087986
C9	C10	1.516160
C9	H24	1.091279
C10	H25	1.093616
C10	C15	1.518440
C10	H26	1.092292
C11	C14	1.401960
C11	C13	1.369493
C12	C18	1.389483
C12	C17	1.389865
C13	H27	1.076989
C14	H31	1.078640
C15	H30	1.091377
C15	H28	1.090653
C15	H29	1.089902
C16	C21	1.507822
C16	H33	1.087902
C16	H32	1.090662
C17	C19	1.384807
C17	H34	1.080334
C18	H35	1.081257
C18	C20	1.384707
C19	C22	1.385735
C19	H36	1.081310
C20	H37	1.081196
C20	C22	1.385083
C21	H39	1.090389
C21	H38	1.090293
C21	H40	1.089381

Solvation input


CPCM Dielectric	-0.03164051Eh
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	-2079.46491311	Eh
Nuclear Repulsion	2283.98210455	Eh
Electronic Energy	-4363.44701767	Eh
One Electron Energy	-7399.49901496	Eh
Two Electron Energy	3036.05199729	Eh
Potential Energy	-4152.99397005	Eh
Kinetic Energy	2073.52905694	Eh
Virial Ratio	2.00286268
Dispersion correction	-0.020700689	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.55850	-29.29368	1.26482
y	-5.34870	5.43744	0.08874
z	5.00041	-4.29866	0.70175
μ [Debye]			3.68350

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.46491311	Eh
Final Single Point Energy	-2079.4856138
CPCM Dielectric	-0.03164051	Eh
Nuclear Repulsion	2283.98210455	Eh
Dispersion correction	-0.020700689	Eh

Report data

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