Pyraclofos_CONF273_gas

Title:	Pyraclofos_CONF273_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393729
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_CONF273_gas
Cl	-6.589955	-1.269511	1.510950
S	3.651533	-0.680101	-0.629293
P	2.767652	1.157351	-0.227340
O	1.744535	1.458619	-1.447216
O	3.864577	2.215530	-0.678251
O	2.188773	1.247941	1.126220
N	-1.391212	-0.029402	-0.991171
N	-1.031206	-0.638158	-2.119519
C	2.986320	-1.716143	0.722683
C	1.579594	-2.229648	0.475193
C	0.569673	0.770309	-1.456513
C	-2.625009	-0.332043	-0.389624
C	-0.452463	0.841608	-0.547851
C	0.159843	-0.170193	-2.415808
C	1.146679	-3.208758	1.558138
C	5.021271	2.439458	0.140432
C	-3.653479	-0.867223	-1.155597
C	-2.820493	-0.102958	0.966359
C	-4.871037	-1.160538	-0.568225
C	-4.043440	-0.384398	1.551027
C	4.759130	3.470909	1.214193
C	-5.066432	-0.912449	0.781796
H	3.050665	-1.155571	1.654205
H	3.695201	-2.544458	0.786037
H	0.887901	-1.386750	0.445920
H	1.529054	-2.706532	-0.505569
H	-0.567638	1.444379	0.335613
H	1.163191	-2.744973	2.545381
H	1.797686	-4.083884	1.592418
H	0.131797	-3.561651	1.377868
H	0.688797	-0.509279	-3.292106
H	5.796530	2.777803	-0.546197
H	5.364902	1.496032	0.575879
H	-3.496979	-1.055617	-2.207805
H	-2.019657	0.275419	1.587203
H	-5.670621	-1.575605	-1.165646
H	-4.191227	-0.204367	2.606574
H	4.009929	3.127428	1.925351
H	5.681551	3.667245	1.761700
H	4.420596	4.411667	0.781459

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	1.726349
S2	C9	1.828587
S2	P3	2.078230
P3	O6	1.474935
P3	O5	1.589436
P3	O4	1.620379
O4	C11	1.361675
O5	C16	1.434687
N7	C12	1.405598
N7	C13	1.355153
N7	N8	1.331675
N8	C14	1.313536
C9	H23	1.089089
C9	H24	1.092077
C9	C10	1.517833
C10	C15	1.522774
C10	H26	1.091726
C10	H25	1.090767
C11	C14	1.404547
C11	C13	1.369493
C12	C18	1.389023
C12	C17	1.389562
C13	H27	1.075689
C14	H31	1.078272
C15	H28	1.090879
C15	H29	1.091252
C15	H30	1.089503
C16	H33	1.094417
C16	H32	1.089478
C16	C21	1.511811
C17	C19	1.383288
C17	H34	1.080336
C18	C20	1.384429
C18	H35	1.081644
C19	C22	1.386465
C19	H36	1.080984
C20	H37	1.080940
C20	C22	1.384582
C21	H39	1.090492
C21	H40	1.089445
C21	H38	1.088589

Total SCF energy

	Value	Units
Total Energy	-2079.45302644	Eh
Nuclear Repulsion	2281.69825366	Eh
Electronic Energy	-4361.15128011	Eh
One Electron Energy	-7394.02521578	Eh
Two Electron Energy	3032.87393568	Eh
Potential Energy	-4153.03948135	Eh
Kinetic Energy	2073.58645491	Eh
Virial Ratio	2.00282919
Dispersion correction	-0.019865003	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.48136	-26.55463	0.92672
y	-2.94794	2.85684	-0.09110
z	8.28765	-7.89263	0.39502
μ [Debye]			2.57106

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.45302644	Eh
Final Single Point Energy	-2079.47289144
Nuclear Repulsion	2281.69825366	Eh
Dispersion correction	-0.019865003	Eh

Report data

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