Profenofos_CONF535_gas

Title:	Profenofos_CONF535_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395662
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_CONF535_gas
Br	4.489913	-0.719318	-0.188706
Cl	0.250207	2.761078	-0.607559
S	-3.013393	-1.448404	1.011171
P	-2.392495	0.362266	0.220129
O	-1.146879	0.859537	1.163692
O	-3.519203	1.333315	0.769497
O	-2.064949	0.325899	-1.214403
C	-2.750670	-2.539831	-0.435354
C	-1.310495	-2.978455	-0.626404
C	-1.179629	-3.965210	-1.778614
C	0.125371	0.494823	0.848321
C	-3.437878	2.765188	0.636582
C	0.900387	1.298948	0.019707
C	0.669471	-0.664466	1.376476
C	-3.738093	3.230465	-0.770230
C	2.203867	0.943841	-0.286054
C	1.970727	-1.032159	1.077851
C	2.727053	-0.226359	0.241233
H	-3.137573	-2.041269	-1.322608
H	-3.395570	-3.397056	-0.231511
H	-0.688875	-2.103393	-0.820936
H	-0.942074	-3.431048	0.297182
H	-0.142872	-4.273321	-1.910477
H	-1.771282	-4.865840	-1.606590
H	-1.512110	-3.522334	-2.718116
H	-4.178299	3.147952	1.337655
H	-2.457977	3.115887	0.966211
H	0.061426	-1.280638	2.025558
H	-4.704334	2.860242	-1.110781
H	-3.771566	4.320307	-0.787255
H	-2.976570	2.905206	-1.476631
H	2.792671	1.578191	-0.933370
H	2.382176	-1.940518	1.494748

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	1.880301
Cl2	C13	1.718727
S3	C8	1.831030
S3	P4	2.071180
P4	O6	1.585627
P4	O7	1.471900
P4	O5	1.639862
O5	C11	1.360550
O6	C12	1.440327
C8	C9	1.517562
C8	H20	1.091917
C8	H19	1.088796
C9	H22	1.092513
C9	H21	1.090866
C9	C10	1.522629
C10	H23	1.089580
C10	H24	1.091229
C10	H25	1.090572
C11	C14	1.385259
C11	C13	1.390636
C12	C15	1.511864
C12	H27	1.091719
C12	H26	1.089144
C13	C16	1.385154
C14	C17	1.384790
C14	H28	1.081986
C15	H30	1.090489
C15	H31	1.088445
C15	H29	1.089340
C16	H32	1.080790
C16	C18	1.386046
C17	H33	1.080837
C17	C18	1.386100

Total SCF energy

	Value	Units
Total Energy	-4428.04547219	Eh
Nuclear Repulsion	2272.46032859	Eh
Electronic Energy	-6700.50580078	Eh
One Electron Energy	-10656.70641630	Eh
Two Electron Energy	3956.20061552	Eh
Potential Energy	-8847.51271463	Eh
Kinetic Energy	4419.46724244	Eh
Virial Ratio	2.00194101
Dispersion correction	-0.018328549	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-62.95945	62.63758	-0.32186
y	-5.67744	5.45114	-0.22629
z	-4.09942	4.48554	0.38612
μ [Debye]			1.40121

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04547219	Eh
Final Single Point Energy	-4428.06380074
Nuclear Repulsion	2272.46032859	Eh
Dispersion correction	-0.018328549	Eh

Report data

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