Pyraclofos_CONF111_octanol

Title:	Pyraclofos_CONF111_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393689
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_CONF111_octanol
Cl	-6.742054	-0.599551	-1.134438
S	2.665193	0.762755	-1.306718
P	3.244776	0.348649	0.647714
O	1.993759	0.812120	1.584314
O	4.311707	1.440139	1.056231
O	3.698861	-1.037029	0.876227
N	-1.222575	-0.411133	0.963708
N	-0.754298	-1.430872	1.686927
C	2.648737	-0.927096	-2.030185
C	1.395642	-1.727147	-1.731311
C	0.812087	0.139642	1.470127
C	-2.534821	-0.452612	0.456160
C	-0.302650	0.569251	0.803165
C	0.480675	-1.116508	2.005106
C	0.129832	-1.133221	-2.322753
C	4.140813	2.863007	0.869725
C	-2.946882	0.454015	-0.514100
C	-3.425530	-1.411725	0.926195
C	-4.242291	0.411538	-1.001375
C	-4.717435	-1.460853	0.432172
C	5.209321	3.389285	-0.052383
C	-5.123127	-0.545438	-0.525586
H	3.550120	-1.445009	-1.708952
H	2.747404	-0.743256	-3.101723
H	1.556442	-2.727074	-2.145281
H	1.289678	-1.861994	-0.653031
H	-0.486471	1.484636	0.266814
H	-0.054703	-0.123425	-1.953831
H	-0.740103	-1.740669	-2.071460
H	0.190746	-1.080706	-3.411663
H	1.090021	-1.780857	2.598722
H	4.215083	3.315278	1.858267
H	3.145384	3.095134	0.482769
H	-2.272807	1.198587	-0.914251
H	-3.117288	-2.123238	1.678518
H	-4.551787	1.122993	-1.754824
H	-5.402092	-2.211314	0.803369
H	5.103867	4.471044	-0.140004
H	6.207469	3.181989	0.334571
H	5.125553	2.961364	-1.051660

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	1.730478
S2	P3	2.080193
S2	C9	1.838280
P3	O6	1.475979
P3	O4	1.630052
P3	O5	1.580056
O4	C11	1.364410
O5	C16	1.445179
N7	C12	1.407592
N7	C13	1.353953
N7	N8	1.334989
N8	C14	1.313477
C9	H23	1.088079
C9	H24	1.091662
C9	C10	1.516461
C10	H25	1.094112
C10	H26	1.091833
C10	C15	1.518166
C11	C13	1.368225
C11	C14	1.404973
C12	C17	1.390385
C12	C18	1.390753
C13	H27	1.076751
C14	H31	1.079371
C15	H29	1.090380
C15	H30	1.091876
C15	H28	1.090800
C16	H33	1.092930
C16	H32	1.089624
C16	C21	1.506307
C17	H34	1.081150
C17	C19	1.384675
C18	H35	1.080395
C18	C20	1.384013
C19	C22	1.384937
C19	H36	1.081500
C20	C22	1.385594
C20	H37	1.081542
C21	H39	1.090415
C21	H38	1.090413
C21	H40	1.090270

Solvation input


CPCM Dielectric	-0.03051921Eh
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	-2079.47415737	Eh
Nuclear Repulsion	2306.48466757	Eh
Electronic Energy	-4385.95882494	Eh
One Electron Energy	-7443.69264309	Eh
Two Electron Energy	3057.73381815	Eh
Potential Energy	-4152.99901433	Eh
Kinetic Energy	2073.52485696	Eh
Virial Ratio	2.00286917
Dispersion correction	-0.021652291	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.91268	-23.20242	-0.28974
y	5.11136	-3.03039	2.08096
z	-9.39746	8.02607	-1.37139
μ [Debye]			6.37737

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.47415737	Eh
Final Single Point Energy	-2079.49580966
CPCM Dielectric	-0.03051921	Eh
Nuclear Repulsion	2306.48466757	Eh
Dispersion correction	-0.021652291	Eh

Report data

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