Pyraclofos_CONF352_gas

Title:	Pyraclofos_CONF352_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393723
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_CONF352_gas
Cl	-6.721153	-1.480174	1.144844
S	3.646052	-0.540343	-0.958682
P	2.794649	1.014688	0.127218
O	1.733757	1.713789	-0.873511
O	3.855648	2.197799	0.053909
O	2.275304	0.606528	1.446620
N	-1.462796	0.287637	-0.868241
N	-1.184148	0.187343	-2.166566
C	3.491311	-1.963583	0.188201
C	2.471268	-2.992032	-0.270851
C	0.526875	1.121982	-1.080871
C	-2.705067	-0.154817	-0.382239
C	-0.453601	0.856258	-0.163998
C	0.021650	0.684958	-2.316199
C	1.040234	-2.483888	-0.293207
C	5.081039	2.128760	0.790546
C	-2.899600	-0.364786	0.976974
C	-3.750443	-0.377318	-1.271077
C	-4.136877	-0.768676	1.448997
C	-4.982436	-0.792103	-0.799968
C	4.918371	2.621681	2.211249
C	-5.176913	-0.979005	0.559460
H	3.248028	-1.579230	1.177730
H	4.488188	-2.402217	0.235054
H	2.749764	-3.373979	-1.255829
H	2.551958	-3.840317	0.415785
H	-0.490100	1.041211	0.894754
H	0.345048	-3.291830	-0.518361
H	0.902671	-1.716132	-1.052912
H	0.757355	-2.054167	0.668570
H	0.492920	0.720647	-3.285416
H	5.781414	2.756255	0.239961
H	5.478004	1.108642	0.769241
H	-2.092193	-0.232670	1.684134
H	-3.596166	-0.224619	-2.329024
H	-4.284377	-0.926791	2.508030
H	-5.794066	-0.961877	-1.493568
H	4.531818	3.640118	2.232551
H	4.244418	1.985651	2.783145
H	5.889000	2.621614	2.708197

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	1.725839
S2	P3	2.078987
S2	C9	1.834366
P3	O5	1.590863
P3	O4	1.617310
P3	O6	1.475512
O4	C11	1.360073
O5	C16	1.431427
N7	C12	1.405418
N7	C13	1.355641
N7	N8	1.331672
N8	C14	1.312996
C9	H23	1.089074
C9	H24	1.090119
C9	C10	1.519514
C10	H25	1.092532
C10	C15	1.518739
C10	H26	1.094334
C11	C13	1.368429
C11	C14	1.404378
C12	C18	1.390090
C12	C17	1.389025
C13	H27	1.075405
C14	H31	1.078309
C15	H29	1.088818
C15	H30	1.090732
C15	H28	1.089380
C16	C21	1.512557
C16	H33	1.094841
C16	H32	1.089688
C17	H34	1.081405
C17	C19	1.384481
C18	C20	1.382677
C18	H35	1.079986
C19	H36	1.080883
C19	C22	1.384626
C20	H37	1.081040
C20	C22	1.385929
C21	H40	1.090449
C21	H38	1.089537
C21	H39	1.088950

Total SCF energy

	Value	Units
Total Energy	-2079.45161084	Eh
Nuclear Repulsion	2279.86629383	Eh
Electronic Energy	-4359.31790467	Eh
One Electron Energy	-7390.45193970	Eh
Two Electron Energy	3031.13403503	Eh
Potential Energy	-4153.04202663	Eh
Kinetic Energy	2073.59041579	Eh
Virial Ratio	2.00282659
Dispersion correction	-0.020257624	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.14132	-28.94501	1.19630
y	-4.83095	4.57141	-0.25954
z	5.05280	-4.69461	0.35819
μ [Debye]			3.24196

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.45161084	Eh
Final Single Point Energy	-2079.47186846
Nuclear Repulsion	2279.86629383	Eh
Dispersion correction	-0.020257624	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License