Profenofos_CONF168_water

Title:	Profenofos_CONF168_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395337
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_CONF168_water
Br	4.269874	-1.030791	0.298924
Cl	-0.307846	1.373628	2.209059
S	-2.594920	-0.761590	0.536077
P	-2.386248	0.582855	-1.026048
O	-1.110080	1.497351	-0.586695
O	-3.542977	1.658331	-0.950681
O	-2.271603	-0.022998	-2.371252
C	-2.834083	-2.368562	-0.327382
C	-1.680546	-3.320331	-0.066293
C	-0.337583	-2.838345	-0.585550
C	0.120646	0.925635	-0.409496
C	-4.001776	2.315453	0.255389
C	0.623179	0.801547	0.880031
C	0.874794	0.497220	-1.488186
C	-3.315856	3.639555	0.471209
C	1.864955	0.227926	1.100352
C	2.118072	-0.078281	-1.284418
C	2.596090	-0.217690	0.009297
H	-2.967339	-2.184481	-1.391363
H	-3.768918	-2.771416	0.059113
H	-1.614785	-3.536825	1.002486
H	-1.948939	-4.263503	-0.550515
H	-0.392952	-2.560927	-1.639669
H	0.020580	-1.972348	-0.028755
H	0.415576	-3.620468	-0.487881
H	-5.071401	2.451551	0.107907
H	-3.872057	1.655856	1.116367
H	0.496699	0.615937	-2.494517
H	-3.402360	4.281354	-0.405193
H	-3.804389	4.147245	1.303199
H	-2.263534	3.527429	0.726014
H	2.238474	0.131700	2.110806
H	2.692182	-0.411534	-2.137796

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	1.883234
Cl2	C13	1.720581
S3	C8	1.839869
S3	P4	2.071548
P4	O7	1.479789
P4	O6	1.581250
P4	O5	1.630319
O5	C11	1.368556
O6	C12	1.448071
C8	H20	1.088846
C8	C9	1.518117
C8	H19	1.087979
C9	H21	1.092466
C9	H22	1.093654
C9	C10	1.518383
C10	H25	1.090185
C10	H23	1.091418
C10	H24	1.090070
C11	C13	1.389538
C11	C14	1.384143
C12	H27	1.092327
C12	C15	1.506755
C12	H26	1.088288
C13	C16	1.385493
C14	H28	1.081551
C14	C17	1.385086
C15	H31	1.088522
C15	H30	1.090239
C15	H29	1.089711
C16	H32	1.081570
C16	C18	1.386915
C17	H33	1.081163
C17	C18	1.386230

Solvation input


CPCM Dielectric	-0.02427081Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
Cl	2.3800
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-4428.05322052	Eh
Nuclear Repulsion	2315.58107835	Eh
Electronic Energy	-6743.63429887	Eh
One Electron Energy	-10743.33819742	Eh
Two Electron Energy	3999.70389855	Eh
Potential Energy	-8847.48008300	Eh
Kinetic Energy	4419.42686248	Eh
Virial Ratio	2.00195192
Dispersion correction	-0.019828067	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-58.87364	58.40890	-0.46474
y	3.03942	-3.31739	-0.27797
z	-7.47361	8.78580	1.31219
μ [Debye]			3.60819

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.05322052	Eh
Final Single Point Energy	-4428.07304859
CPCM Dielectric	-0.02427081	Eh
Nuclear Repulsion	2315.58107835	Eh
Dispersion correction	-0.019828067	Eh

Report data

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