Pyraclofos_CONF115_octanol

Title:	Pyraclofos_CONF115_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393688
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_CONF115_octanol
Cl	-6.634777	-1.912107	0.677107
S	3.342468	-0.232247	-0.951049
P	2.822938	1.033491	0.610085
O	1.713804	2.050164	-0.004567
O	3.984105	2.109770	0.709873
O	2.422308	0.336184	1.852459
N	-1.443162	0.629757	-0.525605
N	-1.101576	0.861499	-1.794064
C	2.820754	-1.871432	-0.310611
C	1.342414	-2.173848	-0.460644
C	0.526049	1.525790	-0.424611
C	-2.679592	0.025343	-0.230992
C	-0.486075	1.021171	0.348139
C	0.095116	1.402654	-1.754285
C	0.868439	-2.241854	-1.901769
C	5.054068	1.989935	1.673471
C	-2.876066	-0.618111	0.984764
C	-3.705052	0.066178	-1.168645
C	-4.097190	-1.206158	1.269542
C	-4.920695	-0.534545	-0.890916
C	6.011766	0.864689	1.365800
C	-5.112635	-1.164598	0.328408
H	3.150041	-1.955310	0.723468
H	3.420477	-2.572085	-0.895241
H	1.171419	-3.139785	0.024024
H	0.755547	-1.446192	0.103243
H	-0.587483	0.944229	1.417762
H	1.387752	-3.030645	-2.449879
H	1.038084	-1.303754	-2.431530
H	-0.199777	-2.455400	-1.950213
H	0.612780	1.684050	-2.658672
H	4.629447	1.883237	2.673037
H	5.564843	2.950208	1.630467
H	-2.083624	-0.686998	1.717841
H	-3.562121	0.564332	-2.116981
H	-4.240777	-1.704596	2.218510
H	-5.713403	-0.498882	-1.625937
H	6.845499	0.920300	2.067239
H	5.553379	-0.117805	1.483269
H	6.419056	0.942346	0.357765

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	1.731265
S2	C9	1.835558
S2	P3	2.075848
P3	O6	1.479944
P3	O5	1.586393
P3	O4	1.625300
O4	C11	1.364612
O5	C16	1.444888
N7	C12	1.407435
N7	C13	1.353754
N7	N8	1.333932
N8	C14	1.313965
C9	C10	1.516395
C9	H23	1.088478
C9	H24	1.091959
C10	C15	1.518591
C10	H25	1.094156
C10	H26	1.091726
C11	C13	1.369736
C11	C14	1.403174
C12	C18	1.390118
C12	C17	1.389495
C13	H27	1.077171
C14	H31	1.079387
C15	H29	1.090623
C15	H28	1.091926
C15	H30	1.090428
C16	C21	1.509313
C16	H33	1.088515
C16	H32	1.091247
C17	H34	1.081717
C17	C19	1.384934
C18	H35	1.080707
C18	C20	1.384120
C19	H36	1.081480
C19	C22	1.385131
C20	H37	1.081625
C20	C22	1.385842
C21	H38	1.090972
C21	H40	1.089977
C21	H39	1.090510

Solvation input


CPCM Dielectric	-0.02676871Eh
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	-2079.47479975	Eh
Nuclear Repulsion	2299.87490760	Eh
Electronic Energy	-4379.34970735	Eh
One Electron Energy	-7431.06244845	Eh
Two Electron Energy	3051.71274110	Eh
Potential Energy	-4153.00444638	Eh
Kinetic Energy	2073.52964663	Eh
Virial Ratio	2.00286717
Dispersion correction	-0.021367005	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.38446	-28.12790	1.25657
y	-6.96392	6.43427	-0.52965
z	-1.41783	1.78685	0.36902
μ [Debye]			3.59075

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.47479975	Eh
Final Single Point Energy	-2079.49616676
CPCM Dielectric	-0.02676871	Eh
Nuclear Repulsion	2299.8749076	Eh
Dispersion correction	-0.021367005	Eh

Report data

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