Profenofos_CONF837_octanol

Title:	Profenofos_CONF837_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395393
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H15BrClO3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
Profenofos_CONF837_octanol
Br	4.459409	-0.684574	-0.528953
Cl	0.177143	0.322665	2.790502
S	-2.734360	-0.979460	0.960188
P	-2.399971	0.654397	-0.251901
O	-1.101063	1.404469	0.399402
O	-3.523332	1.673729	0.202609
O	-2.260733	0.364281	-1.695869
C	-2.992364	-2.336249	-0.255881
C	-1.827259	-3.308090	-0.309964
C	-0.514274	-2.706520	-0.781429
C	0.159820	0.936626	0.166604
C	-3.646055	2.982952	-0.408617
C	0.881110	0.389556	1.221903
C	0.741134	1.023877	-1.088333
C	-4.554025	2.944553	-1.612107
C	2.166690	-0.090635	1.025400
C	2.022364	0.544697	-1.300949
C	2.719640	-0.018915	-0.243511
H	-3.199784	-1.901000	-1.231916
H	-3.900156	-2.840276	0.074910
H	-1.694697	-3.776753	0.668270
H	-2.130092	-4.109624	-0.990623
H	-0.130929	-1.971493	-0.073048
H	0.245797	-3.482214	-0.881040
H	-0.618795	-2.218937	-1.751758
H	-4.057078	3.619919	0.372780
H	-2.661940	3.378275	-0.669208
H	0.197716	1.479025	-1.904729
H	-4.705344	3.962441	-1.973505
H	-4.126516	2.362086	-2.427616
H	-5.531376	2.531428	-1.361993
H	2.711268	-0.517105	1.856993
H	2.457455	0.617377	-2.288262

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Br1	C18	1.884509
Cl2	C13	1.720624
S3	C8	1.840181
S3	P4	2.061665
P4	O6	1.583527
P4	O7	1.479391
P4	O5	1.635226
O5	C11	1.364880
O6	C12	1.450077
C8	H20	1.089749
C8	H19	1.088627
C8	C9	1.518180
C9	H21	1.092776
C9	H22	1.094286
C9	C10	1.519242
C10	H24	1.090565
C10	H25	1.090963
C10	H23	1.090423
C11	C14	1.385787
C11	C13	1.390396
C12	H27	1.092094
C12	H26	1.088691
C12	C15	1.508069
C13	C16	1.386331
C14	C17	1.384330
C14	H28	1.081187
C15	H31	1.090158
C15	H30	1.089535
C15	H29	1.090689
C16	C18	1.386013
C16	H32	1.081660
C17	H33	1.081376
C17	C18	1.386372

Solvation input


CPCM Dielectric	-0.01874810Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
Cl	2.3800
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-4428.06530078	Eh
Nuclear Repulsion	2281.51291358	Eh
Electronic Energy	-6709.57821436	Eh
One Electron Energy	-10675.66598367	Eh
Two Electron Energy	3966.08776931	Eh
Potential Energy	-8847.48776095	Eh
Kinetic Energy	4419.42246017	Eh
Virial Ratio	2.00195565
Dispersion correction	-0.018689433	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-65.02166	64.44480	-0.57686
y	2.71342	-2.50473	0.20870
z	-10.49984	10.14149	-0.35835
μ [Debye]			1.80582

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.06530078	Eh
Final Single Point Energy	-4428.08399021
CPCM Dielectric	-0.0187481	Eh
Nuclear Repulsion	2281.51291358	Eh
Dispersion correction	-0.018689433	Eh

Report data

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