Pyraclofos_CONF327_octanol

Title:	Pyraclofos_CONF327_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393644
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_CONF327_octanol
Cl	-6.925995	-0.426305	-1.096895
S	2.705286	0.722861	-1.316708
P	3.171680	0.444771	0.689130
O	1.843622	0.942103	1.487379
O	4.192375	1.573751	1.117035
O	3.639767	-0.911396	1.038653
N	-1.354403	-0.311570	0.851082
N	-0.873346	-1.342681	1.546000
C	3.039242	-0.947099	-1.994983
C	1.906872	-1.928652	-1.763351
C	0.677996	0.246248	1.350162
C	-2.681525	-0.334731	0.381721
C	-0.444612	0.677849	0.696334
C	0.363301	-1.024312	1.859466
C	2.228455	-3.283598	-2.375711
C	4.035579	2.975026	0.796562
C	-3.364931	0.853305	0.154944
C	-3.310588	-1.552479	0.154174
C	-4.668643	0.826441	-0.311430
C	-4.618550	-1.580742	-0.298290
C	5.223505	3.447362	0.000932
C	-5.290595	-0.391196	-0.531292
H	3.986425	-1.307419	-1.597072
H	3.186540	-0.765924	-3.061091
H	1.726861	-2.044531	-0.693190
H	0.986742	-1.529998	-2.195499
H	-0.634886	1.580707	0.139928
H	1.408408	-3.984275	-2.217345
H	3.123910	-3.719604	-1.929966
H	2.395597	-3.209531	-3.451519
H	0.980360	-1.692851	2.439829
H	3.955677	3.504259	1.745929
H	3.107436	3.154731	0.247799
H	-2.902616	1.810932	0.353561
H	-2.786388	-2.481971	0.325875
H	-5.194006	1.755953	-0.483355
H	-5.102353	-2.531921	-0.472751
H	5.286425	2.943903	-0.964048
H	5.126406	4.517956	-0.183928
H	6.156669	3.286012	0.541338

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	1.730801
S2	P3	2.078038
S2	C9	1.833126
P3	O6	1.476638
P3	O4	1.627353
P3	O5	1.580986
O4	C11	1.364451
O5	C16	1.445980
N7	C13	1.353003
N7	C12	1.407867
N7	N8	1.333235
N8	C14	1.314882
C9	H24	1.091379
C9	C10	1.516365
C9	H23	1.088724
C10	H25	1.091364
C10	C15	1.521275
C10	H26	1.091932
C11	C13	1.368948
C11	C14	1.404545
C12	C17	1.389209
C12	C18	1.389391
C13	H27	1.077471
C14	H31	1.079133
C15	H29	1.091160
C15	H30	1.091231
C15	H28	1.090186
C16	H32	1.089848
C16	C21	1.505754
C16	H33	1.093108
C17	H34	1.081773
C17	C19	1.384880
C18	H35	1.080843
C18	C20	1.384300
C19	C22	1.384848
C19	H36	1.081461
C20	C22	1.385985
C20	H37	1.081316
C21	H40	1.090352
C21	H38	1.090237
C21	H39	1.090767

Solvation input


CPCM Dielectric	-0.03051712Eh
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	-2079.47525892	Eh
Nuclear Repulsion	2256.41320800	Eh
Electronic Energy	-4335.88846692	Eh
One Electron Energy	-7343.83709133	Eh
Two Electron Energy	3007.94862440	Eh
Potential Energy	-4153.00218080	Eh
Kinetic Energy	2073.52692188	Eh
Virial Ratio	2.00286870
Dispersion correction	-0.018934398	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.58090	-29.72774	-0.14684
y	-0.47639	2.50520	2.02881
z	-9.70288	8.12730	-1.57559
μ [Debye]			6.53994

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.47525892	Eh
Final Single Point Energy	-2079.49419332
CPCM Dielectric	-0.03051712	Eh
Nuclear Repulsion	2256.413208	Eh
Dispersion correction	-0.018934398	Eh

Report data

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