Profenofos_CONF168_gas

Title:	Profenofos_CONF168_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395738
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_gas
Br	4.271176	-0.996623	0.322651
Cl	-0.287105	1.461503	2.200179
S	-2.566330	-0.755794	0.525094
P	-2.381147	0.591567	-1.052671
O	-1.110900	1.510160	-0.588753
O	-3.543934	1.659599	-0.936623
O	-2.260033	-0.022080	-2.382164
C	-2.826955	-2.340657	-0.364703
C	-1.706823	-3.330549	-0.084285
C	-0.343095	-2.882919	-0.583386
C	0.113679	0.942767	-0.409492
C	-3.976838	2.289197	0.275953
C	0.631753	0.858499	0.877655
C	0.855322	0.467653	-1.479044
C	-3.318748	3.633763	0.483525
C	1.875488	0.291145	1.101912
C	2.100348	-0.100476	-1.268556
C	2.597131	-0.193846	0.022249
H	-2.908651	-2.129495	-1.429740
H	-3.785935	-2.727067	-0.021310
H	-1.661752	-3.546419	0.985894
H	-1.989464	-4.269475	-0.569977
H	-0.375627	-2.616113	-1.640353
H	0.016927	-2.014020	-0.033975
H	0.394385	-3.675447	-0.459442
H	-5.055515	2.401230	0.169384
H	-3.805439	1.630890	1.132280
H	0.449141	0.536794	-2.478813
H	-3.460286	4.278772	-0.382397
H	-3.776127	4.123801	1.343360
H	-2.252956	3.542167	0.679347
H	2.260994	0.226146	2.109535
H	2.668183	-0.474233	-2.108754

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	1.880723
Cl2	C13	1.719588
S3	C8	1.836152
S3	P4	2.083031
P4	O7	1.469280
P4	O6	1.583109
P4	O5	1.634797
O5	C11	1.361493
O6	C12	1.433227
C8	H20	1.089438
C8	C9	1.520926
C8	H19	1.088838
C9	H21	1.092664
C9	H22	1.094242
C9	C10	1.519615
C10	H25	1.089651
C10	H23	1.090607
C10	H24	1.089245
C11	C13	1.390054
C11	C14	1.385536
C12	H27	1.093637
C12	C15	1.511300
C12	H26	1.089703
C13	C16	1.385301
C14	H28	1.081342
C14	C17	1.384617
C15	H31	1.087497
C15	H30	1.090252
C15	H29	1.088986
C16	H32	1.080807
C16	C18	1.386238
C17	H33	1.080770
C17	C18	1.386250

Total SCF energy

	Value	Units
Total Energy	-4428.04429854	Eh
Nuclear Repulsion	2315.60388891	Eh
Electronic Energy	-6743.64818745	Eh
One Electron Energy	-10742.76499478	Eh
Two Electron Energy	3999.11680733	Eh
Potential Energy	-8847.51249004	Eh
Kinetic Energy	4419.46819150	Eh
Virial Ratio	2.00194053
Dispersion correction	-0.019778386	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-58.96712	58.58418	-0.38294
y	2.35923	-2.50309	-0.14385
z	-7.65767	8.39699	0.73932
μ [Debye]			2.14769

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04429854	Eh
Final Single Point Energy	-4428.06407693
Nuclear Repulsion	2315.60388891	Eh
Dispersion correction	-0.019778386	Eh

Report data

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