Pyraclofos_CONF271_water

Title:	Pyraclofos_CONF271_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393556
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_water
Cl	-6.697548	-0.808160	-1.351589
S	2.435971	1.235157	-1.156131
P	3.067190	0.676383	0.735853
O	1.834491	1.019939	1.738272
O	4.015093	1.837229	1.249426
O	3.569777	-0.715106	0.818610
N	-1.299726	-0.357111	1.005376
N	-0.793398	-1.371306	1.712685
C	2.355419	-0.368683	-2.037863
C	1.159775	-1.229800	-1.681132
C	0.683997	0.291264	1.582745
C	-2.585564	-0.460739	0.438745
C	-0.433861	0.676612	0.894439
C	0.414105	-0.995126	2.071827
C	1.123209	-2.482976	-2.543068
C	5.448515	1.810611	1.042431
C	-3.458937	-1.445667	0.885463
C	-2.984299	0.412703	-0.566340
C	-4.722251	-1.556821	0.330216
C	-4.252580	0.310376	-1.113342
C	5.844484	2.136993	-0.375684
C	-5.115435	-0.674496	-0.662819
H	3.297383	-0.894795	-1.888934
H	2.315513	-0.070896	-3.087366
H	1.206770	-1.514661	-0.628899
H	0.240405	-0.655335	-1.814373
H	-0.657605	1.593676	0.376916
H	2.023587	-3.083961	-2.407346
H	1.043146	-2.237142	-3.603065
H	0.267733	-3.106324	-2.282639
H	1.045613	-1.639878	2.662853
H	5.840231	0.840294	1.349710
H	5.833440	2.559571	1.731306
H	-3.163852	-2.131066	1.666135
H	-2.320825	1.174392	-0.951377
H	-5.393054	-2.328141	0.682558
H	-4.552165	0.995583	-1.894182
H	6.929201	2.240327	-0.414350
H	5.563673	1.353852	-1.079056
H	5.407712	3.078119	-0.708584

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	1.730708
S2	P3	2.071297
S2	C9	1.832005
P3	O6	1.481784
P3	O5	1.584248
P3	O4	1.625553
O4	C11	1.370690
O5	C16	1.448535
N7	C13	1.353001
N7	C12	1.408967
N7	N8	1.336131
N8	C14	1.314746
C9	H23	1.089160
C9	H24	1.091662
C9	C10	1.516029
C10	H25	1.091123
C10	C15	1.521421
C10	H26	1.092247
C11	C13	1.368161
C11	C14	1.402441
C12	C18	1.389995
C12	C17	1.390115
C13	H27	1.076521
C14	H31	1.078805
C15	H28	1.091001
C15	H29	1.091072
C15	H30	1.090057
C16	H32	1.090586
C16	C21	1.508100
C16	H33	1.087960
C17	H34	1.079952
C17	C19	1.384419
C18	H35	1.081028
C18	C20	1.384998
C19	H36	1.081229
C19	C22	1.385355
C20	H37	1.081190
C20	C22	1.384725
C21	H39	1.089448
C21	H38	1.090314
C21	H40	1.089638

Solvation input


CPCM Dielectric	-0.03408047Eh
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	-2079.46455687	Eh
Nuclear Repulsion	2290.42868013	Eh
Electronic Energy	-4369.89323700	Eh
One Electron Energy	-7412.08540135	Eh
Two Electron Energy	3042.19216436	Eh
Potential Energy	-4153.00295692	Eh
Kinetic Energy	2073.53840005	Eh
Virial Ratio	2.00285799
Dispersion correction	-0.020574158	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.53718	-28.91762	0.61955
y	-2.92587	4.22288	1.29701
z	-10.41419	8.97909	-1.43510
μ [Debye]			5.16278

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.46455687	Eh
Final Single Point Energy	-2079.48513103
CPCM Dielectric	-0.03408047	Eh
Nuclear Repulsion	2290.42868013	Eh
Dispersion correction	-0.020574158	Eh

Report data

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