Pyraclofos_CONF120_octanol

Title:	Pyraclofos_CONF120_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393686
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_CONF120_octanol
Cl	-6.752295	-2.006298	0.414833
S	3.265501	0.185109	-1.223878
P	2.807436	0.557757	0.765504
O	1.705902	1.751060	0.665634
O	4.008112	1.339651	1.437451
O	2.395024	-0.621994	1.552861
N	-1.542629	0.716955	-0.130967
N	-1.274953	1.431559	-1.224958
C	3.392195	-1.649490	-1.275621
C	2.238237	-2.285009	-2.030006
C	0.470055	1.461291	0.161152
C	-2.781962	0.062555	-0.001854
C	-0.511359	0.705836	0.745551
C	-0.053982	1.892550	-1.066868
C	0.872993	-2.083365	-1.395173
C	4.698243	2.449070	0.819473
C	-3.877449	0.508385	-0.732311
C	-2.911682	-1.028822	0.848116
C	-5.097771	-0.133532	-0.609317
C	-4.135425	-1.662892	0.982515
C	6.138628	2.082180	0.577002
C	-5.222793	-1.212010	0.252280
H	3.464609	-2.027592	-0.257199
H	4.340628	-1.857415	-1.770010
H	2.229089	-1.921174	-3.060521
H	2.463934	-3.354179	-2.088813
H	-0.546428	0.204138	1.698025
H	0.113627	-2.650199	-1.935142
H	0.570392	-1.036185	-1.419682
H	0.857318	-2.416475	-0.356250
H	0.413788	2.506437	-1.821461
H	4.611363	3.287367	1.510297
H	4.212835	2.747349	-0.112927
H	-3.786249	1.356059	-1.396498
H	-2.064875	-1.410616	1.402344
H	-5.945734	0.217614	-1.181674
H	-4.226849	-2.511197	1.647043
H	6.641553	1.801359	1.502568
H	6.227879	1.260056	-0.133356
H	6.661914	2.943779	0.160817

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	1.731096
S2	P3	2.075170
S2	C9	1.839696
P3	O4	1.627060
P3	O5	1.582559
P3	O6	1.477101
O4	C11	1.365938
O5	C16	1.445333
N7	C13	1.353486
N7	N8	1.333839
N7	C12	1.407429
N8	C14	1.314639
C9	H23	1.088755
C9	H24	1.089577
C9	C10	1.518091
C10	C15	1.519067
C10	H26	1.094313
C10	H25	1.092896
C11	C14	1.403080
C11	C13	1.369455
C12	C18	1.389381
C12	C17	1.390116
C13	H27	1.077097
C14	H31	1.079387
C15	H30	1.091132
C15	H29	1.090300
C15	H28	1.090644
C16	H32	1.089737
C16	H33	1.092685
C16	C21	1.506024
C17	H34	1.080747
C17	C19	1.384330
C18	H35	1.081673
C18	C20	1.384794
C19	C22	1.386036
C19	H36	1.081636
C20	H37	1.081470
C20	C22	1.385246
C21	H39	1.090166
C21	H40	1.090592
C21	H38	1.090168

Solvation input


CPCM Dielectric	-0.02808250Eh
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	-2079.47409637	Eh
Nuclear Repulsion	2280.62059021	Eh
Electronic Energy	-4360.09468658	Eh
One Electron Energy	-7392.59801671	Eh
Two Electron Energy	3032.50333013	Eh
Potential Energy	-4152.99345264	Eh
Kinetic Energy	2073.51935627	Eh
Virial Ratio	2.00287180
Dispersion correction	-0.020294810	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.68875	-30.27608	1.41267
y	-0.77440	1.23162	0.45722
z	-8.23038	7.39309	-0.83729
μ [Debye]			4.33280

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.47409637	Eh
Final Single Point Energy	-2079.49439118
CPCM Dielectric	-0.0280825	Eh
Nuclear Repulsion	2280.62059021	Eh
Dispersion correction	-0.020294810	Eh

Report data

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