Pyraclofos_CONF240_octanol

Title:	Pyraclofos_CONF240_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393661
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_CONF240_octanol
Cl	-7.412685	-0.139877	-0.707606
S	2.416082	-0.171800	-1.446314
P	2.846424	-0.055858	0.576778
O	1.614847	0.856536	1.112342
O	4.074715	0.912126	0.817381
O	3.034424	-1.351840	1.256009
N	-1.750050	-0.086213	0.985027
N	-1.347976	-0.906193	1.956751
C	3.400426	-1.650083	-1.907743
C	4.903257	-1.439944	-1.925360
C	0.366899	0.313492	1.228003
C	-3.097820	-0.093238	0.575785
C	-0.736462	0.674341	0.504646
C	-0.065161	-0.680389	2.122013
C	5.374831	-0.392602	-2.918453
C	4.173870	2.256935	0.306845
C	-4.023972	-0.867359	1.267526
C	-3.511833	0.666039	-0.512496
C	-5.350078	-0.883571	0.871091
C	-4.839381	0.653874	-0.906254
C	5.618527	2.549074	-0.001980
C	-5.753837	-0.121642	-0.213373
H	3.031741	-1.901408	-2.904070
H	3.113848	-2.464212	-1.243568
H	5.261054	-1.203614	-0.920599
H	5.346508	-2.407183	-2.178711
H	-0.849023	1.405377	-0.277945
H	5.088836	-0.656950	-3.938328
H	6.461130	-0.299763	-2.894722
H	4.957211	0.592132	-2.703659
H	0.503413	-1.219586	2.863850
H	3.787833	2.935514	1.068774
H	3.560089	2.373635	-0.589765
H	-3.717702	-1.461146	2.116405
H	-2.817533	1.273697	-1.075498
H	-6.061085	-1.490614	1.415014
H	-5.148127	1.248846	-1.754907
H	5.708475	3.580608	-0.343778
H	6.249200	2.433436	0.879905
H	5.999468	1.900268	-0.791387

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	1.731004
S2	P3	2.071603
S2	C9	1.834985
P3	O5	1.582271
P3	O6	1.475218
P3	O4	1.623599
O4	C11	1.365887
O5	C16	1.441870
N7	C12	1.408550
N7	C13	1.355201
N7	N8	1.333521
N8	C14	1.312979
C9	C10	1.517554
C9	H24	1.089064
C9	H23	1.091678
C10	H25	1.092435
C10	H26	1.093714
C10	C15	1.518401
C11	C13	1.367795
C11	C14	1.404895
C12	C18	1.390059
C12	C17	1.391232
C13	H27	1.076816
C14	H31	1.079042
C15	H29	1.090517
C15	H28	1.091704
C15	H30	1.090983
C16	C21	1.505906
C16	H32	1.090885
C16	H33	1.092820
C17	C19	1.384190
C17	H34	1.080268
C18	H35	1.080866
C18	C20	1.384766
C19	H36	1.081612
C19	C22	1.385503
C20	H37	1.081447
C20	C22	1.384825
C21	H39	1.090340
C21	H38	1.090403
C21	H40	1.090518

Solvation input


CPCM Dielectric	-0.03091521Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2079.47630386	Eh
Nuclear Repulsion	2223.46424386	Eh
Electronic Energy	-4302.94054772	Eh
One Electron Energy	-7278.01860885	Eh
Two Electron Energy	2975.07806112	Eh
Potential Energy	-4153.00126524	Eh
Kinetic Energy	2073.52496138	Eh
Virial Ratio	2.00287016
Dispersion correction	-0.018621064	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	45.53197	-44.56041	0.97157
y	4.71447	-2.89400	1.82047
z	-12.20047	10.14849	-2.05198
μ [Debye]			7.39688

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.47630386	Eh
Final Single Point Energy	-2079.49492493
CPCM Dielectric	-0.03091521	Eh
Nuclear Repulsion	2223.46424386	Eh
Dispersion correction	-0.018621064	Eh

Report data

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