Profenofos_CONF605_gas

Title:	Profenofos_CONF605_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395642
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_CONF605_gas
Br	4.715590	-0.425147	-0.773318
Cl	0.413224	-0.281293	2.662631
S	-2.229157	-0.904891	-1.281012
P	-2.201436	1.022367	-0.530204
O	-0.963088	1.068102	0.522181
O	-3.354550	1.209617	0.550435
O	-2.173418	1.988111	-1.639295
C	-2.124775	-1.978166	0.197180
C	-3.439927	-2.186984	0.926500
C	-3.274028	-3.172278	2.075688
C	0.314232	0.751935	0.175439
C	-4.603609	1.799813	0.152010
C	1.093135	0.101620	1.127881
C	0.870958	1.060321	-1.058546
C	-5.445945	0.879156	-0.703590
C	2.406980	-0.243466	0.856882
C	2.179948	0.710594	-1.342363
C	2.940435	0.058568	-0.385596
H	-1.355284	-1.601700	0.870552
H	-1.752369	-2.923782	-0.202229
H	-3.802113	-1.233660	1.310520
H	-4.192093	-2.550371	0.222814
H	-2.942837	-4.149855	1.722262
H	-2.539561	-2.815744	2.799305
H	-4.214728	-3.316255	2.606186
H	-5.110557	2.030284	1.087644
H	-4.412679	2.740217	-0.367647
H	0.286869	1.585623	-1.801782
H	-6.410867	1.350400	-0.891894
H	-4.983764	0.682368	-1.670303
H	-5.627982	-0.075486	-0.211115
H	2.992883	-0.746964	1.612836
H	2.596416	0.952706	-2.309849

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	1.880288
Cl2	C13	1.721731
S3	P4	2.068527
S3	C8	1.829718
P4	O5	1.625765
P4	O7	1.470894
P4	O6	1.591388
O5	C11	1.360786
O6	C12	1.437784
C8	H20	1.091972
C8	H19	1.089621
C8	C9	1.518268
C9	H21	1.089714
C9	H22	1.092235
C9	C10	1.522813
C10	H23	1.090988
C10	H24	1.090954
C10	H25	1.089529
C11	C13	1.391670
C11	C14	1.388440
C12	H27	1.091264
C12	H26	1.088818
C12	C15	1.513007
C13	C16	1.385176
C14	C17	1.384311
C14	H28	1.081435
C15	H31	1.089500
C15	H30	1.089436
C15	H29	1.090231
C16	H32	1.080860
C16	C18	1.385478
C17	H33	1.080784
C17	C18	1.385237

Total SCF energy

	Value	Units
Total Energy	-4428.04569431	Eh
Nuclear Repulsion	2251.71664733	Eh
Electronic Energy	-6679.76234165	Eh
One Electron Energy	-10614.75949152	Eh
Two Electron Energy	3934.99714987	Eh
Potential Energy	-8847.50728007	Eh
Kinetic Energy	4419.46158576	Eh
Virial Ratio	2.00194234
Dispersion correction	-0.018273860	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-81.28792	80.32027	-0.96765
y	-5.88105	5.11771	-0.76334
z	8.62419	-8.10188	0.52230
μ [Debye]			3.40243

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04569431	Eh
Final Single Point Energy	-4428.06396817
Nuclear Repulsion	2251.71664733	Eh
Dispersion correction	-0.018273860	Eh

Report data

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