Pyraclofos_CONF110_octanol

Title:	Pyraclofos_CONF110_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393690
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_CONF110_octanol
Cl	-6.729270	-0.584828	-1.166312
S	2.693243	0.712617	-1.306864
P	3.252918	0.347477	0.661811
O	1.995131	0.839670	1.574184
O	4.323656	1.440456	1.058972
O	3.696685	-1.035880	0.925209
N	-1.223724	-0.380818	0.963473
N	-0.762511	-1.390843	1.704053
C	2.685294	-0.990671	-1.996284
C	1.426111	-1.779927	-1.694680
C	0.811648	0.169000	1.465939
C	-2.534214	-0.424026	0.451622
C	-0.299659	0.592605	0.788826
C	0.473750	-1.076908	2.019772
C	0.172084	-1.196426	-2.320373
C	4.155508	2.862104	0.852890
C	-2.916924	0.425124	-0.580174
C	-3.449840	-1.328271	0.978123
C	-4.209577	0.380064	-1.075090
C	-4.738386	-1.382256	0.475346
C	5.175597	3.364541	-0.134697
C	-5.114802	-0.524491	-0.545710
H	3.581059	-1.502117	-1.651116
H	2.798307	-0.830757	-3.070183
H	1.589771	-2.790901	-2.079946
H	1.302493	-1.886071	-0.614956
H	-0.481717	1.500807	0.239738
H	0.248204	-1.174790	-3.409162
H	-0.010926	-0.175757	-1.982088
H	-0.704638	-1.791549	-2.064090
H	1.078822	-1.734431	2.624957
H	4.286769	3.328778	1.828624
H	3.141968	3.095146	0.517356
H	-2.221068	1.122706	-1.025262
H	-3.165214	-1.993101	1.780765
H	-4.496060	1.045459	-1.877937
H	-5.442990	-2.089798	0.890524
H	6.192456	3.161517	0.202097
H	5.037322	2.918463	-1.119894
H	5.067257	4.445237	-0.237202

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	1.730692
S2	P3	2.079001
S2	C9	1.837540
P3	O6	1.476477
P3	O4	1.629941
P3	O5	1.580766
O4	C11	1.364605
O5	C16	1.446315
N7	C12	1.407566
N7	C13	1.353495
N7	N8	1.334664
N8	C14	1.313992
C9	H23	1.087710
C9	H24	1.091606
C9	C10	1.516388
C10	H25	1.094204
C10	H26	1.091949
C10	C15	1.518074
C11	C13	1.368549
C11	C14	1.404704
C12	C17	1.390009
C12	C18	1.390408
C13	H27	1.076789
C14	H31	1.079212
C15	H30	1.090181
C15	H28	1.091661
C15	H29	1.090731
C16	H33	1.092774
C16	H32	1.089528
C16	C21	1.506105
C17	H34	1.081175
C17	C19	1.384891
C18	H35	1.080391
C18	C20	1.384215
C19	C22	1.384881
C19	H36	1.081382
C20	C22	1.385643
C20	H37	1.081414
C21	H38	1.090253
C21	H40	1.090939
C21	H39	1.090284

Solvation input


CPCM Dielectric	-0.03064163Eh
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	-2079.47423378	Eh
Nuclear Repulsion	2306.10555692	Eh
Electronic Energy	-4385.57979070	Eh
One Electron Energy	-7442.94808706	Eh
Two Electron Energy	3057.36829637	Eh
Potential Energy	-4153.00037084	Eh
Kinetic Energy	2073.52613707	Eh
Virial Ratio	2.00286859
Dispersion correction	-0.021631592	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.94970	-23.23916	-0.28946
y	4.75365	-2.69406	2.05959
z	-9.47352	8.05726	-1.41625
μ [Debye]			6.39578

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.47423378	Eh
Final Single Point Energy	-2079.49586537
CPCM Dielectric	-0.03064163	Eh
Nuclear Repulsion	2306.10555692	Eh
Dispersion correction	-0.021631592	Eh

Report data

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