Pyraclofos_CONF16_gas

Title:	Pyraclofos_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393744
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_CONF16_gas
Cl	-6.520978	-1.941397	0.330563
S	3.290237	-0.485326	-0.983478
P	2.939584	0.561936	0.783317
O	1.961741	1.774564	0.297258
O	4.252506	1.381825	1.121295
O	2.435297	-0.254529	1.896448
N	-1.297520	0.703768	-0.402469
N	-1.027318	1.328571	-1.546020
C	2.818568	-2.184604	-0.481844
C	1.322918	-2.444106	-0.443438
C	0.723523	1.453948	-0.165845
C	-2.536935	0.065492	-0.227036
C	-0.265975	0.757788	0.475867
C	0.197276	1.786912	-1.424926
C	0.603670	-2.180207	-1.755020
C	4.951549	2.215433	0.189693
C	-3.622963	0.445510	-1.006316
C	-2.681936	-0.945898	0.713789
C	-4.845906	-0.177469	-0.837318
C	-3.910020	-1.560363	0.891780
C	4.729185	3.675898	0.505396
C	-4.989759	-1.174120	0.115654
H	3.284637	-2.404368	0.476470
H	3.301855	-2.809008	-1.235917
H	1.194360	-3.492191	-0.155579
H	0.880131	-1.855215	0.360455
H	-0.301058	0.342113	1.467780
H	-0.453580	-2.432073	-1.674405
H	1.023060	-2.776429	-2.567557
H	0.669024	-1.131731	-2.044736
H	0.667025	2.332354	-2.227800
H	4.657649	1.992489	-0.840406
H	6.005362	1.952139	0.282572
H	-3.506475	1.224251	-1.745765
H	-1.840023	-1.282384	1.303890
H	-5.689455	0.119640	-1.444498
H	-4.018213	-2.346709	1.625427
H	5.342245	4.288846	-0.155674
H	3.688893	3.963478	0.365092
H	5.014929	3.902777	1.531608

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	1.726132
S2	P3	2.083574
S2	C9	1.833481
P3	O4	1.631839
P3	O5	1.584365
P3	O6	1.469687
O4	C11	1.360310
O5	C16	1.432287
N7	C12	1.405106
N7	C13	1.355905
N7	N8	1.330826
N8	C14	1.313153
C9	C10	1.518481
C9	H24	1.091821
C9	H23	1.088064
C10	H26	1.090457
C10	H25	1.094473
C10	C15	1.518950
C11	C14	1.404666
C11	C13	1.369503
C12	C17	1.389657
C12	C18	1.388916
C13	H27	1.076061
C14	H31	1.078322
C15	H28	1.089822
C15	H30	1.089729
C15	H29	1.091597
C16	H32	1.094160
C16	H33	1.090171
C16	C21	1.510653
C17	H34	1.080181
C17	C19	1.382842
C18	H35	1.081785
C18	C20	1.384716
C19	C22	1.386421
C19	H36	1.080979
C20	H37	1.080872
C20	C22	1.384699
C21	H40	1.089144
C21	H39	1.088391
C21	H38	1.090212

Total SCF energy

	Value	Units
Total Energy	-2079.44995783	Eh
Nuclear Repulsion	2313.46087902	Eh
Electronic Energy	-4392.91083685	Eh
One Electron Energy	-7457.38411148	Eh
Two Electron Energy	3064.47327463	Eh
Potential Energy	-4153.03281714	Eh
Kinetic Energy	2073.58285931	Eh
Virial Ratio	2.00282945
Dispersion correction	-0.021599018	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.79063	-24.01007	0.78056
y	1.61020	-1.42724	0.18296
z	-6.61190	5.96179	-0.65011
μ [Debye]			2.62359

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.44995783	Eh
Final Single Point Energy	-2079.47155685
Nuclear Repulsion	2313.46087902	Eh
Dispersion correction	-0.021599018	Eh

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