Pyraclofos_CONF483_water

Title:	Pyraclofos_CONF483_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393534
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_CONF483_water
Cl	-7.243382	-0.204193	-0.764008
S	2.591361	0.524654	-1.268745
P	3.015084	0.334104	0.744990
O	1.672675	0.944000	1.421922
O	4.086151	1.411667	1.186657
O	3.398298	-1.022496	1.193213
N	-1.576049	-0.247645	0.907800
N	-1.087161	-1.293915	1.576577
C	3.772174	-0.683473	-1.991050
C	3.171612	-2.069017	-2.132946
C	0.488612	0.260457	1.324211
C	-2.925048	-0.237268	0.499009
C	-0.650345	0.724684	0.726090
C	0.169082	-1.006237	1.837634
C	4.157009	-3.024155	-2.789514
C	4.113528	2.773532	0.700039
C	-3.369171	0.684379	-0.441552
C	-3.818046	-1.153293	1.043723
C	-4.699647	0.700059	-0.826150
C	-5.145293	-1.146778	0.650429
C	5.237799	2.948205	-0.286760
C	-5.581739	-0.217230	-0.279558
H	4.688385	-0.691461	-1.400951
H	4.025168	-0.263983	-2.965308
H	2.881733	-2.449147	-1.152270
H	2.259466	-2.007993	-2.730021
H	-0.848466	1.658704	0.227697
H	4.448716	-2.676172	-3.781683
H	3.717285	-4.015031	-2.903872
H	5.064988	-3.131719	-2.194461
H	0.792734	-1.696696	2.382942
H	4.256563	3.398289	1.580030
H	3.154262	3.047319	0.256717
H	-2.694041	1.395739	-0.896404
H	-3.488911	-1.874767	1.776768
H	-5.034292	1.423535	-1.556586
H	-5.831656	-1.863485	1.079840
H	5.286844	3.994102	-0.590058
H	6.198809	2.681418	0.152622
H	5.082856	2.346567	-1.182728

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	1.730872
S2	P3	2.066635
S2	C9	1.837285
P3	O5	1.582212
P3	O6	1.479230
P3	O4	1.622428
O4	C11	1.370687
O5	C16	1.446452
N7	C12	1.409616
N7	N8	1.334524
N7	C13	1.354758
N8	C14	1.314936
C9	H24	1.090485
C9	C10	1.516754
C9	H23	1.089827
C10	H25	1.090988
C10	C15	1.521308
C10	H26	1.091894
C11	C13	1.367654
C11	C14	1.403644
C12	C18	1.390417
C12	C17	1.389724
C13	H27	1.077052
C14	H31	1.078442
C15	H28	1.091139
C15	H29	1.090078
C15	H30	1.090910
C16	H33	1.091643
C16	H32	1.088653
C16	C21	1.506077
C17	C19	1.385037
C17	H34	1.081075
C18	C20	1.384307
C18	H35	1.079912
C19	C22	1.385016
C19	H36	1.081176
C20	C22	1.385431
C20	H37	1.081276
C21	H38	1.090090
C21	H40	1.090291
C21	H39	1.089850

Solvation input


CPCM Dielectric	-0.03823486Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2079.46518426	Eh
Nuclear Repulsion	2223.95765039	Eh
Electronic Energy	-4303.42283465	Eh
One Electron Energy	-7279.16601793	Eh
Two Electron Energy	2975.74318328	Eh
Potential Energy	-4152.98501332	Eh
Kinetic Energy	2073.51982906	Eh
Virial Ratio	2.00286728
Dispersion correction	-0.017923189	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.84967	-38.28630	0.56337
y	-0.77210	3.12542	2.35332
z	-13.11352	11.16769	-1.94583
μ [Debye]			7.89257

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.46518426	Eh
Final Single Point Energy	-2079.48310745
CPCM Dielectric	-0.03823486	Eh
Nuclear Repulsion	2223.95765039	Eh
Dispersion correction	-0.017923189	Eh

Report data

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