Pyraclofos_CONF271_gas

Title:	Pyraclofos_CONF271_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393730
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_CONF271_gas
Cl	-6.779962	-0.728254	-1.191655
S	2.475174	1.194700	-1.193678
P	3.078689	0.668699	0.730085
O	1.818441	1.021280	1.690728
O	3.995304	1.870869	1.218085
O	3.605909	-0.702866	0.830922
N	-1.292511	-0.384060	0.949467
N	-0.764341	-1.412604	1.612143
C	2.419756	-0.438222	-2.017104
C	1.156930	-1.234707	-1.746813
C	0.690631	0.278563	1.525215
C	-2.591295	-0.476901	0.422208
C	-0.444361	0.669112	0.869748
C	0.441076	-1.032342	1.968641
C	1.120297	-2.509184	-2.578552
C	5.421022	1.829888	1.069837
C	-3.477816	-1.417498	0.932580
C	-2.995756	0.366222	-0.604827
C	-4.762881	-1.500445	0.427887
C	-4.286258	0.292035	-1.100334
C	5.871039	2.230490	-0.317348
C	-5.168815	-0.638858	-0.579455
H	3.310575	-0.997161	-1.733705
H	2.506207	-0.195007	-3.078205
H	1.107492	-1.490870	-0.688197
H	0.280484	-0.619766	-1.963562
H	-0.691009	1.601358	0.392969
H	1.976341	-3.149147	-2.361402
H	1.128820	-2.293412	-3.648137
H	0.219474	-3.083421	-2.365265
H	1.095173	-1.692505	2.515306
H	5.792946	0.836980	1.330365
H	5.799200	2.531669	1.812284
H	-3.158116	-2.082530	1.721480
H	-2.309281	1.076607	-1.045043
H	-5.451585	-2.231283	0.827853
H	-4.597150	0.952064	-1.897773
H	6.959297	2.294311	-0.337656
H	5.565626	1.507489	-1.072251
H	5.470535	3.203617	-0.599040

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	1.725855
S2	C9	1.829627
S2	P3	2.083692
P3	O6	1.472861
P3	O5	1.588565
P3	O4	1.623383
O4	C11	1.360507
O5	C16	1.433990
N7	C13	1.354579
N7	C12	1.404799
N7	N8	1.332669
N8	C14	1.313286
C9	H23	1.089168
C9	C10	1.517292
C9	H24	1.092045
C10	H25	1.090290
C10	C15	1.522309
C10	H26	1.092378
C11	C13	1.367616
C11	C14	1.406192
C12	C18	1.388973
C12	C17	1.389648
C13	H27	1.075749
C14	H31	1.078193
C15	H28	1.090650
C15	H29	1.091166
C15	H30	1.089368
C16	H32	1.091819
C16	C21	1.512375
C16	H33	1.089377
C17	H34	1.080203
C17	C19	1.383108
C18	H35	1.081520
C18	C20	1.384351
C19	C22	1.386309
C19	H36	1.080930
C20	H37	1.080834
C20	C22	1.384480
C21	H39	1.088984
C21	H38	1.090317
C21	H40	1.089371

Total SCF energy

	Value	Units
Total Energy	-2079.45066514	Eh
Nuclear Repulsion	2288.71582843	Eh
Electronic Energy	-4368.16649357	Eh
One Electron Energy	-7408.00923484	Eh
Two Electron Energy	3039.84274127	Eh
Potential Energy	-4153.05205570	Eh
Kinetic Energy	2073.60139057	Eh
Virial Ratio	2.00282083
Dispersion correction	-0.020488691	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.77962	-29.26351	0.51611
y	-3.07058	3.75473	0.68416
z	-10.57902	9.83176	-0.74726
μ [Debye]			2.89010

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.45066514	Eh
Final Single Point Energy	-2079.47115383
Nuclear Repulsion	2288.71582843	Eh
Dispersion correction	-0.020488691	Eh

Report data

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