Pyraclofos_CONF468_water

Title:	Pyraclofos_CONF468_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393537
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_CONF468_water
Cl	-6.776140	-0.914410	1.389447
S	3.624019	-0.964182	-0.833339
P	2.875727	0.778556	-0.021508
O	1.837943	1.351961	-1.136588
O	4.074730	1.795261	-0.217057
O	2.284271	0.658185	1.332697
N	-1.447186	0.151803	-0.913072
N	-1.122517	-0.335083	-2.112968
C	3.553307	-2.137994	0.581643
C	2.427003	-3.147942	0.460381
C	0.595297	0.789222	-1.242541
C	-2.719134	-0.098940	-0.363467
C	-0.434118	0.844821	-0.341505
C	0.119986	0.040153	-2.328266
C	1.030612	-2.550579	0.487579
C	3.946297	3.207887	0.098409
C	-3.797287	-0.357643	-1.201143
C	-2.893936	-0.093555	1.014894
C	-5.046118	-0.614325	-0.660990
C	-4.145783	-0.333836	1.556201
C	4.304712	3.489181	1.535283
C	-5.214179	-0.597372	0.714682
H	3.488672	-1.569292	1.507729
H	4.522238	-2.636190	0.573038
H	2.562941	-3.738809	-0.448556
H	2.547614	-3.842600	1.296607
H	-0.522420	1.339216	0.611170
H	0.277015	-3.338204	0.488741
H	0.847168	-1.929171	-0.389099
H	0.870314	-1.937665	1.375996
H	0.636107	-0.228068	-3.237037
H	2.939484	3.560293	-0.132604
H	4.633621	3.707715	-0.581379
H	-3.672674	-0.358173	-2.274533
H	-2.060953	0.079363	1.682877
H	-5.881008	-0.817227	-1.317467
H	-4.273781	-0.328612	2.629821
H	3.590473	3.047609	2.228832
H	5.302323	3.123936	1.777641
H	4.297822	4.567979	1.692324

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	1.730764
S2	P3	2.063043
S2	C9	1.839839
P3	O5	1.584152
P3	O4	1.627634
P3	O6	1.482626
O4	C11	1.368236
O5	C16	1.453109
N7	C12	1.408116
N7	C13	1.353983
N7	N8	1.334998
N8	C14	1.315663
C9	H24	1.089541
C9	H23	1.088685
C9	C10	1.517650
C10	H25	1.092598
C10	C15	1.519042
C10	H26	1.093787
C11	C14	1.402078
C11	C13	1.369179
C12	C18	1.389411
C12	C17	1.389619
C13	H27	1.076946
C14	H31	1.078975
C15	H30	1.091166
C15	H29	1.090121
C15	H28	1.090075
C16	C21	1.507380
C16	H32	1.091435
C16	H33	1.088280
C17	H34	1.080599
C17	C19	1.384641
C18	H35	1.081648
C18	C20	1.384872
C19	H36	1.081283
C19	C22	1.386003
C20	H37	1.081236
C20	C22	1.385307
C21	H39	1.089665
C21	H40	1.090190
C21	H38	1.089098

Solvation input


CPCM Dielectric	-0.03139862Eh
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	-2079.46393087	Eh
Nuclear Repulsion	2277.61774525	Eh
Electronic Energy	-4357.08167611	Eh
One Electron Energy	-7386.98632319	Eh
Two Electron Energy	3029.90464708	Eh
Potential Energy	-4152.98513440	Eh
Kinetic Energy	2073.52120353	Eh
Virial Ratio	2.00286601
Dispersion correction	-0.020130332	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.15989	-25.24583	0.91406
y	-0.56388	1.11228	0.54840
z	5.57187	-5.22236	0.34951
μ [Debye]			2.85136

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.46393087	Eh
Final Single Point Energy	-2079.4840612
CPCM Dielectric	-0.03139862	Eh
Nuclear Repulsion	2277.61774525	Eh
Dispersion correction	-0.020130332	Eh

Report data

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