Pyraclofos_CONF250_octanol

Title:	Pyraclofos_CONF250_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393659
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_CONF250_octanol
Cl	-6.820288	-0.663359	1.333833
S	3.591463	-0.878777	-0.159805
P	2.845473	1.052058	-0.128325
O	1.834790	1.191160	-1.390104
O	3.991546	1.938822	-0.771787
O	2.274961	1.450668	1.177677
N	-1.381946	-0.100597	-0.893685
N	-0.964173	-0.928831	-1.852038
C	2.893395	-1.597317	1.376190
C	1.447851	-2.042541	1.265696
C	0.639494	0.534584	-1.345778
C	-2.675328	-0.239930	-0.356262
C	-0.441834	0.812098	-0.551652
C	0.264604	-0.561227	-2.138687
C	1.218046	-3.143294	0.245229
C	5.165911	2.311742	-0.019497
C	-3.658851	-0.898596	-1.085601
C	-2.970967	0.275976	0.899681
C	-4.933120	-1.036015	-0.562019
C	-4.249133	0.152128	1.417805
C	4.922714	3.527677	0.839974
C	-5.223931	-0.504222	0.684453
H	3.038453	-0.881209	2.182889
H	3.547298	-2.447789	1.578527
H	1.155238	-2.398609	2.257466
H	0.809280	-1.182486	1.054193
H	-0.601853	1.586011	0.180276
H	1.795109	-4.036335	0.493371
H	1.504774	-2.833496	-0.760347
H	0.166081	-3.428197	0.210893
H	0.840686	-1.074797	-2.893142
H	5.926142	2.513355	-0.772099
H	5.513162	1.465081	0.578687
H	-3.437402	-1.303922	-2.062984
H	-2.213017	0.765435	1.496240
H	-5.694043	-1.548986	-1.134645
H	-4.470911	0.557564	2.395731
H	4.229504	3.324645	1.654984
H	5.868828	3.843524	1.280275
H	4.535941	4.359912	0.251428

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	1.730715
S2	P3	2.070173
S2	C9	1.833816
P3	O4	1.622626
P3	O5	1.585521
P3	O6	1.479870
O4	C11	1.364474
O5	C16	1.443656
N7	C13	1.354182
N7	C12	1.407506
N7	N8	1.333771
N8	C14	1.314227
C9	H23	1.088401
C9	C10	1.516585
C9	H24	1.091711
C10	H25	1.093624
C10	C15	1.518493
C10	H26	1.091880
C11	C13	1.370007
C11	C14	1.403584
C12	C18	1.389588
C12	C17	1.390357
C13	H27	1.077156
C14	H31	1.079271
C15	H28	1.091833
C15	H29	1.090583
C15	H30	1.090403
C16	H33	1.093271
C16	H32	1.088581
C16	C21	1.508752
C17	C19	1.384480
C17	H34	1.081021
C18	H35	1.081638
C18	C20	1.384738
C19	C22	1.386026
C19	H36	1.081686
C20	C22	1.385219
C20	H37	1.081621
C21	H39	1.090301
C21	H38	1.089038
C21	H40	1.090227

Solvation input


CPCM Dielectric	-0.02635770Eh
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	-2079.47620045	Eh
Nuclear Repulsion	2286.84974238	Eh
Electronic Energy	-4366.32594283	Eh
One Electron Energy	-7405.03271690	Eh
Two Electron Energy	3038.70677408	Eh
Potential Energy	-4153.01330774	Eh
Kinetic Energy	2073.53710729	Eh
Virial Ratio	2.00286423
Dispersion correction	-0.020609079	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.15825	-26.88238	1.27588
y	-2.84318	2.71915	-0.12403
z	5.79366	-5.13559	0.65807
μ [Debye]			3.66257

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.47620045	Eh
Final Single Point Energy	-2079.49680953
CPCM Dielectric	-0.0263577	Eh
Nuclear Repulsion	2286.84974238	Eh
Dispersion correction	-0.020609079	Eh

Report data

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