Profenofos_CONF758_gas

Title:	Profenofos_CONF758_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395605
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_CONF758_gas
Br	4.480255	2.078374	-0.247051
Cl	-0.141723	1.025287	2.551482
S	-2.902397	-2.484933	0.852407
P	-1.704337	-1.249707	-0.283857
O	-0.430709	-1.246656	0.727787
O	-2.273996	0.236305	-0.137619
O	-1.446543	-1.676005	-1.672955
C	-3.889701	-3.242300	-0.490931
C	-4.947631	-2.333029	-1.092120
C	-5.954102	-1.803395	-0.083667
C	0.664694	-0.477454	0.468073
C	-2.408413	1.121233	-1.259117
C	0.936044	0.619136	1.278320
C	1.529857	-0.795364	-0.567461
C	-1.121094	1.852465	-1.563036
C	2.074443	1.381967	1.068829
C	2.666128	-0.035979	-0.790095
C	2.930554	1.049095	0.031483
H	-4.352030	-4.105974	-0.008999
H	-3.204360	-3.616422	-1.249562
H	-4.463610	-1.506871	-1.618170
H	-5.464794	-2.910823	-1.863714
H	-6.724665	-1.211665	-0.576857
H	-6.451943	-2.618653	0.444156
H	-5.474737	-1.170006	0.662173
H	-2.755071	0.571183	-2.136186
H	-3.191850	1.821634	-0.971497
H	1.313769	-1.648447	-1.196019
H	-1.298172	2.592921	-2.343800
H	-0.745466	2.375101	-0.683705
H	-0.347335	1.173818	-1.921172
H	2.276386	2.225908	1.713288
H	3.335208	-0.295146	-1.598449

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	1.881109
Cl2	C13	1.716823
S3	C8	1.831101
S3	P4	2.062093
P4	O7	1.475731
P4	O6	1.598164
P4	O5	1.626518
O5	C11	1.363463
O6	C12	1.434895
C8	H20	1.088660
C8	C9	1.519019
C8	H19	1.091760
C9	H21	1.092493
C9	C10	1.520024
C9	H22	1.093920
C10	H24	1.091370
C10	H23	1.089563
C10	H25	1.089610
C11	C13	1.390194
C11	C14	1.386328
C12	H26	1.091777
C12	H27	1.089523
C12	C15	1.511376
C13	C16	1.386272
C14	C17	1.384682
C14	H28	1.081448
C15	H30	1.089710
C15	H31	1.089737
C15	H29	1.090516
C16	C18	1.385574
C16	H32	1.080900
C17	C18	1.386469
C17	H33	1.080866

Total SCF energy

	Value	Units
Total Energy	-4428.04407033	Eh
Nuclear Repulsion	2251.12063130	Eh
Electronic Energy	-6679.16470163	Eh
One Electron Energy	-10613.93582298	Eh
Two Electron Energy	3934.77112135	Eh
Potential Energy	-8847.51356759	Eh
Kinetic Energy	4419.46949726	Eh
Virial Ratio	2.00194018
Dispersion correction	-0.018600074	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-75.17689	74.40256	-0.77433
y	-27.33854	27.51138	0.17284
z	-13.59531	13.07476	-0.52055
μ [Debye]			2.41194

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04407033	Eh
Final Single Point Energy	-4428.0626704
Nuclear Repulsion	2251.1206313	Eh
Dispersion correction	-0.018600074	Eh

Report data

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