Pyraclofos_CONF533_octanol

Title:	Pyraclofos_CONF533_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393608
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_CONF533_octanol
Cl	-6.741217	-1.216819	-0.901590
S	2.841802	0.307026	-1.794465
P	3.226712	0.654375	0.206330
O	1.952348	1.485032	0.796935
O	4.293225	1.818366	0.101972
O	3.548615	-0.554735	0.995456
N	-1.239817	0.063814	0.833117
N	-0.744923	-0.528302	1.921980
C	2.691721	-1.520015	-1.821751
C	1.357409	-2.058214	-1.340378
C	0.787402	0.811097	1.015687
C	-2.551594	-0.227770	0.413664
C	-0.340156	0.888305	0.244953
C	0.485349	-0.088453	2.051965
C	0.179327	-1.649190	-2.207483
C	4.654257	2.702459	1.189602
C	-3.023516	0.226143	-0.813099
C	-3.380948	-0.987077	1.232717
C	-4.314314	-0.073265	-1.216119
C	-4.668372	-1.291527	0.827224
C	5.136367	1.980332	2.424319
C	-5.131147	-0.833105	-0.395501
H	3.526147	-1.939464	-1.262744
H	2.852827	-1.770823	-2.872201
H	1.443306	-3.148726	-1.335173
H	1.189587	-1.765754	-0.301628
H	-0.542882	1.470650	-0.637565
H	0.296155	-2.014539	-3.230076
H	0.067245	-0.565009	-2.255480
H	-0.752545	-2.060064	-1.817048
H	1.111029	-0.416705	2.867967
H	3.807895	3.352576	1.416219
H	5.447133	3.323092	0.776614
H	-2.403286	0.810621	-1.478491
H	-3.026351	-1.346036	2.187985
H	-4.669810	0.284891	-2.172683
H	-5.303669	-1.884462	1.471273
H	5.942414	1.283508	2.195262
H	5.526670	2.720311	3.123603
H	4.338182	1.441362	2.933823

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	1.730806
S2	P3	2.066879
S2	C9	1.833398
P3	O5	1.582155
P3	O4	1.631812
P3	O6	1.479286
O4	C11	1.363503
O5	C16	1.447378
N7	N8	1.334595
N7	C13	1.354663
N7	C12	1.407736
N8	C14	1.312986
C9	C10	1.517157
C9	H24	1.091927
C9	H23	1.088436
C10	H25	1.093902
C10	H26	1.092107
C10	C15	1.518897
C11	C13	1.367984
C11	C14	1.405097
C12	C17	1.390574
C12	C18	1.391123
C13	H27	1.076597
C14	H31	1.079391
C15	H29	1.091015
C15	H28	1.092165
C15	H30	1.090707
C16	H32	1.091025
C16	H33	1.088300
C16	C21	1.509445
C17	H34	1.081224
C17	C19	1.385002
C18	H35	1.080337
C18	C20	1.383682
C19	H36	1.081512
C19	C22	1.384914
C20	C22	1.385413
C20	H37	1.081653
C21	H39	1.090368
C21	H40	1.089579
C21	H38	1.089836

Solvation input


CPCM Dielectric	-0.02821020Eh
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	-2079.47464403	Eh
Nuclear Repulsion	2302.14886511	Eh
Electronic Energy	-4381.62350914	Eh
One Electron Energy	-7435.46438665	Eh
Two Electron Energy	3053.84087751	Eh
Potential Energy	-4153.00455322	Eh
Kinetic Energy	2073.52990919	Eh
Virial Ratio	2.00286696
Dispersion correction	-0.021531011	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.80188	-23.58983	0.21205
y	-0.87637	2.00206	1.12569
z	0.56395	-1.33049	-0.76654
μ [Debye]			3.50338

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.47464403	Eh
Final Single Point Energy	-2079.49617504
CPCM Dielectric	-0.0282102	Eh
Nuclear Repulsion	2302.14886511	Eh
Dispersion correction	-0.021531011	Eh

Report data

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