Pyraclofos_CONF4_gas

Title:	Pyraclofos_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393717
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_CONF4_gas
Cl	-6.890641	0.926364	-0.474626
S	2.528181	-0.052979	-1.592571
P	3.015481	0.448324	0.363281
O	2.103341	-0.445931	1.350503
O	2.299820	1.870640	0.525674
O	4.442868	0.336106	0.692649
N	-1.352639	-0.658004	0.804428
N	-1.087685	-1.928003	1.094769
C	3.883474	-1.234563	-1.942193
C	3.745116	-2.575955	-1.242778
C	0.787316	-0.714760	1.159155
C	-2.668315	-0.269980	0.500530
C	-0.245110	0.126348	0.837443
C	0.205881	-1.984931	1.308829
C	2.473311	-3.330310	-1.594427
C	2.906170	3.044252	-0.041595
C	-3.732370	-1.041629	0.951910
C	-2.913175	0.869421	-0.254610
C	-5.030202	-0.673681	0.648639
C	-4.213496	1.244934	-0.547245
C	3.890161	3.681011	0.912565
C	-5.269126	0.470496	-0.097029
H	4.825683	-0.750533	-1.692227
H	3.847486	-1.356254	-3.026529
H	4.617851	-3.172760	-1.523982
H	3.821751	-2.434052	-0.162766
H	-0.271719	1.189067	0.675564
H	1.581897	-2.782114	-1.288483
H	2.449088	-4.301463	-1.100698
H	2.400258	-3.506201	-2.668990
H	0.688227	-2.914761	1.565474
H	2.079873	3.720367	-0.260442
H	3.384720	2.798813	-0.994222
H	-3.540897	-1.931849	1.533076
H	-2.097600	1.461190	-0.647126
H	-5.856188	-1.276366	0.998814
H	-4.399512	2.129675	-1.139646
H	4.278531	4.600557	0.472664
H	3.413567	3.938205	1.858093
H	4.731098	3.020352	1.115755

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	1.726182
S2	P3	2.077047
S2	C9	1.831719
P3	O4	1.614404
P3	O5	1.600476
P3	O6	1.469187
O4	C11	1.356763
O5	C16	1.437644
N7	C12	1.404963
N7	N8	1.329434
N7	C13	1.357541
N8	C14	1.312393
C9	H23	1.088359
C9	H24	1.091736
C9	C10	1.519097
C10	C15	1.519933
C10	H26	1.091987
C10	H25	1.094038
C11	C14	1.404921
C11	C13	1.369987
C12	C18	1.388678
C12	C17	1.389748
C13	H27	1.075307
C14	H31	1.078475
C15	H29	1.089722
C15	H30	1.091311
C15	H28	1.090293
C16	H33	1.093960
C16	C21	1.511331
C16	H32	1.089859
C17	C19	1.382652
C17	H34	1.080235
C18	C20	1.384731
C18	H35	1.081398
C19	H36	1.080789
C19	C22	1.386451
C20	H37	1.080883
C20	C22	1.384487
C21	H39	1.089639
C21	H40	1.088546
C21	H38	1.090829

Total SCF energy

	Value	Units
Total Energy	-2079.45086252	Eh
Nuclear Repulsion	2275.65559946	Eh
Electronic Energy	-4355.10646198	Eh
One Electron Energy	-7381.69181983	Eh
Two Electron Energy	3026.58535784	Eh
Potential Energy	-4153.02903682	Eh
Kinetic Energy	2073.57817430	Eh
Virial Ratio	2.00283215
Dispersion correction	-0.019444513	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.37784	-31.27956	0.09828
y	-3.37437	4.00241	0.62803
z	-5.97536	5.18788	-0.78748
μ [Debye]			2.57239

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.45086252	Eh
Final Single Point Energy	-2079.47030703
Nuclear Repulsion	2275.65559946	Eh
Dispersion correction	-0.019444513	Eh

Report data

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