Profenofos_CONF733_gas

Title:	Profenofos_CONF733_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395613
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_CONF733_gas
Br	4.338412	-1.193151	-0.178608
Cl	0.162474	0.844664	2.779006
S	-2.703200	-0.660172	1.029885
P	-2.337806	0.888876	-0.305549
O	-0.969189	1.594770	0.200097
O	-3.282600	2.082949	0.149879
O	-2.367210	0.466888	-1.717975
C	-3.024377	-2.076294	-0.092433
C	-1.910724	-3.110353	-0.081824
C	-0.579451	-2.600904	-0.607244
C	0.225906	0.950539	0.089462
C	-4.691263	2.025441	-0.103465
C	0.881812	0.549466	1.248279
C	0.809344	0.718595	-1.145800
C	-5.038992	2.521688	-1.489006
C	2.112560	-0.084186	1.174151
C	2.036256	0.083753	-1.231452
C	2.676343	-0.319170	-0.069743
H	-3.192007	-1.687775	-1.095547
H	-3.959590	-2.512327	0.258888
H	-1.787148	-3.509801	0.927509
H	-2.255308	-3.946332	-0.698317
H	-0.150857	-1.851397	0.056603
H	0.142491	-3.413320	-0.685360
H	-0.685889	-2.149040	-1.593901
H	-5.062586	1.008060	0.057261
H	-5.144234	2.655710	0.661012
H	0.296525	1.034244	-2.043682
H	-4.617733	1.882775	-2.262924
H	-6.122675	2.532027	-1.609540
H	-4.675853	3.536962	-1.644830
H	2.609895	-0.391906	2.083043
H	2.481141	-0.095894	-2.199846

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	1.881002
Cl2	C13	1.716891
S3	C8	1.835253
S3	P4	2.077606
P4	O7	1.474410
P4	O6	1.589296
P4	O5	1.620826
O5	C11	1.362177
O6	C12	1.432418
C8	H20	1.090034
C8	C9	1.519741
C8	H19	1.088708
C9	H21	1.092512
C9	H22	1.094378
C9	C10	1.519175
C10	H24	1.089643
C10	H25	1.090414
C10	H23	1.089103
C11	C13	1.390658
C11	C14	1.385666
C12	H26	1.094887
C12	C15	1.512250
C12	H27	1.089425
C13	C16	1.386272
C14	C17	1.384079
C14	H28	1.081115
C15	H31	1.089464
C15	H30	1.090415
C15	H29	1.088402
C16	H32	1.080795
C16	C18	1.385764
C17	H33	1.080732
C17	C18	1.386227

Total SCF energy

	Value	Units
Total Energy	-4428.04573476	Eh
Nuclear Repulsion	2290.12660931	Eh
Electronic Energy	-6718.17234407	Eh
One Electron Energy	-10692.07337200	Eh
Two Electron Energy	3973.90102793	Eh
Potential Energy	-8847.52135409	Eh
Kinetic Energy	4419.47561933	Eh
Virial Ratio	2.00193917
Dispersion correction	-0.019086462	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-68.41045	67.49703	-0.91342
y	2.85843	-3.26608	-0.40765
z	-11.36508	11.24364	-0.12144
μ [Debye]			2.56111

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04573476	Eh
Final Single Point Energy	-4428.06482123
Nuclear Repulsion	2290.12660931	Eh
Dispersion correction	-0.019086462	Eh

Report data

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