Pyraclofos_CONF228_water

Title:	Pyraclofos_CONF228_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393562
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_CONF228_water
Cl	-6.685912	-0.595534	-1.277712
S	2.609893	0.941775	-1.242945
P	3.164070	0.409829	0.685978
O	1.951435	0.922333	1.645089
O	4.308705	1.397487	1.142666
O	3.511373	-1.017670	0.859014
N	-1.263371	-0.318923	1.033640
N	-0.833531	-1.271212	1.865696
C	2.478427	-0.690995	-2.067547
C	1.196170	-1.439465	-1.761091
C	0.756799	0.258710	1.552357
C	-2.554522	-0.390100	0.476871
C	-0.328936	0.632798	0.808230
C	0.397089	-0.938161	2.188861
C	1.103451	-2.710975	-2.591697
C	4.276874	2.834517	0.960077
C	-2.827661	0.240031	-0.730864
C	-3.554009	-1.093584	1.137451
C	-4.102247	0.182604	-1.269347
C	-4.824765	-1.164566	0.592572
C	5.310428	3.251204	-0.053171
C	-5.093526	-0.519957	-0.604340
H	3.364826	-1.277970	-1.832119
H	2.532807	-0.436062	-3.127555
H	1.155781	-1.689511	-0.699127
H	0.338704	-0.795550	-1.968459
H	-0.494091	1.494586	0.184091
H	1.101299	-2.489243	-3.660064
H	0.186057	-3.254701	-2.365609
H	1.941834	-3.379933	-2.391986
H	0.981892	-1.547865	2.859748
H	4.486862	3.264110	1.938001
H	3.279453	3.169516	0.666959
H	-2.055898	0.768172	-1.274448
H	-3.351371	-1.585534	2.077963
H	-4.307770	0.676445	-2.208986
H	-5.598618	-1.713181	1.111385
H	5.314670	4.338625	-0.126730
H	6.309473	2.932954	0.242351
H	5.093238	2.849125	-1.042042

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	1.730559
S2	P3	2.076252
S2	C9	1.833900
P3	O4	1.628815
P3	O6	1.479295
P3	O5	1.579310
O4	C11	1.369726
O5	C16	1.448933
N7	C13	1.352683
N7	C12	1.407881
N7	N8	1.335640
N8	C14	1.315213
C9	H23	1.088884
C9	H24	1.091588
C9	C10	1.516016
C10	H25	1.091752
C10	C15	1.521592
C10	H26	1.092189
C11	C13	1.368389
C11	C14	1.402508
C12	C17	1.389350
C12	C18	1.389327
C13	H27	1.076803
C14	H31	1.078806
C15	H28	1.091136
C15	H30	1.090997
C15	H29	1.090122
C16	H33	1.092241
C16	H32	1.088568
C16	C21	1.506165
C17	H34	1.081681
C17	C19	1.384858
C18	H35	1.080574
C18	C20	1.384468
C19	C22	1.385085
C19	H36	1.081222
C20	C22	1.385768
C20	H37	1.081200
C21	H39	1.089361
C21	H38	1.089914
C21	H40	1.089360

Solvation input


CPCM Dielectric	-0.03776812Eh
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	-2079.46470359	Eh
Nuclear Repulsion	2285.93568047	Eh
Electronic Energy	-4365.40038406	Eh
One Electron Energy	-7402.76893374	Eh
Two Electron Energy	3037.36854967	Eh
Potential Energy	-4152.99740895	Eh
Kinetic Energy	2073.53270536	Eh
Virial Ratio	2.00286082
Dispersion correction	-0.020200611	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.27994	-25.54259	-0.26265
y	1.53337	0.76945	2.30282
z	-9.97495	8.40562	-1.56934
μ [Debye]			7.11467

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.46470359	Eh
Final Single Point Energy	-2079.4849042
CPCM Dielectric	-0.03776812	Eh
Nuclear Repulsion	2285.93568047	Eh
Dispersion correction	-0.020200611	Eh

Report data

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