Pyraclofos_CONF219_water

Title:	Pyraclofos_CONF219_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393564
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_CONF219_water
Cl	-6.698941	-0.518379	-1.252952
S	2.594286	0.948807	-1.193898
P	3.182167	0.396483	0.719235
O	1.955950	0.827648	1.700896
O	4.285048	1.426478	1.186757
O	3.598251	-1.016557	0.858179
N	-1.251115	-0.391986	1.013123
N	-0.797872	-1.417790	1.738504
C	2.454494	-0.673390	-2.038036
C	1.176295	-1.427857	-1.729973
C	0.769770	0.156880	1.560184
C	-2.549055	-0.424859	0.467954
C	-0.331132	0.589259	0.871748
C	0.433216	-1.102435	2.078133
C	1.067183	-2.678499	-2.589578
C	4.178931	2.864502	1.038316
C	-3.526095	-1.218195	1.056584
C	-2.850798	0.331442	-0.657740
C	-4.802289	-1.253744	0.521133
C	-4.131130	0.308728	-1.185199
C	5.169796	3.356925	0.016151
C	-5.099567	-0.484985	-0.592986
H	3.343772	-1.262528	-1.820055
H	2.497322	-0.403327	-3.094764
H	1.154433	-1.705270	-0.674483
H	0.316251	-0.778282	-1.906389
H	-0.514987	1.506385	0.338038
H	0.147799	-3.220797	-2.367870
H	1.902117	-3.358287	-2.413589
H	1.056754	-2.431562	-3.652366
H	1.034120	-1.769921	2.675808
H	4.387196	3.281649	2.022159
H	3.160032	3.155507	0.772122
H	-3.301508	-1.808762	1.933022
H	-2.096909	0.932910	-1.147218
H	-5.558253	-1.873813	0.982712
H	-4.358832	0.900826	-2.060671
H	6.189922	3.083272	0.284665
H	4.953400	2.968166	-0.978620
H	5.116947	4.444786	-0.030423

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	1.730511
S2	P3	2.076233
S2	C9	1.834021
P3	O4	1.628855
P3	O6	1.479565
P3	O5	1.579814
O4	C11	1.369946
O5	C16	1.449555
N7	C13	1.352478
N7	C12	1.408168
N7	N8	1.335620
N8	C14	1.315437
C9	H23	1.088767
C9	H24	1.091532
C9	C10	1.515888
C10	H25	1.091556
C10	C15	1.521490
C10	H26	1.092129
C11	C13	1.368532
C11	C14	1.402645
C12	C18	1.389326
C12	C17	1.389415
C13	H27	1.076926
C14	H31	1.078814
C15	H30	1.091148
C15	H29	1.090962
C15	H28	1.090187
C16	H33	1.092565
C16	H32	1.088730
C16	C21	1.506358
C17	H34	1.080441
C17	C19	1.384429
C18	H35	1.081527
C18	C20	1.384911
C19	C22	1.385866
C19	H36	1.081213
C20	C22	1.385123
C20	H37	1.081147
C21	H38	1.089790
C21	H40	1.090139
C21	H39	1.089739

Solvation input


CPCM Dielectric	-0.03783001Eh
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	-2079.46464358	Eh
Nuclear Repulsion	2288.73069874	Eh
Electronic Energy	-4368.19534232	Eh
One Electron Energy	-7408.30636986	Eh
Two Electron Energy	3040.11102754	Eh
Potential Energy	-4152.99038298	Eh
Kinetic Energy	2073.52573940	Eh
Virial Ratio	2.00286416
Dispersion correction	-0.020333841	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.59959	-25.02244	-0.42286
y	1.85816	0.49693	2.35509
z	-9.81822	8.36605	-1.45217
μ [Debye]			7.11434

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.46464358	Eh
Final Single Point Energy	-2079.48497742
CPCM Dielectric	-0.03783001	Eh
Nuclear Repulsion	2288.73069874	Eh
Dispersion correction	-0.020333841	Eh

Report data

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