Profenofos_CONF713_gas

Title:	Profenofos_CONF713_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395619
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_CONF713_gas
Br	4.706175	1.617821	-0.825298
Cl	0.219552	1.580309	2.365110
S	-3.245419	-1.562229	1.229951
P	-1.751625	-0.864319	-0.012678
O	-0.455521	-0.897303	0.966892
O	-1.971379	0.710863	-0.109025
O	-1.596698	-1.596598	-1.283547
C	-3.531399	-3.217675	0.486992
C	-4.429146	-3.203026	-0.738028
C	-5.825972	-2.665400	-0.475018
C	0.710275	-0.329041	0.531893
C	-2.617728	1.321126	-1.233342
C	1.154746	0.845958	1.127043
C	1.463116	-0.915964	-0.472606
C	-4.121074	1.162181	-1.194848
C	2.351884	1.423383	0.733061
C	2.657036	-0.344202	-0.879157
C	3.090777	0.825357	-0.275095
H	-3.984898	-3.788762	1.299183
H	-2.568686	-3.675376	0.268140
H	-3.940416	-2.639999	-1.533213
H	-4.495663	-4.234647	-1.096840
H	-6.429006	-2.692058	-1.382188
H	-6.345421	-3.254400	0.282761
H	-5.798431	-1.632181	-0.127306
H	-2.339851	2.372685	-1.175830
H	-2.206635	0.916094	-2.159973
H	1.112590	-1.827746	-0.935636
H	-4.533471	1.507796	-0.247809
H	-4.567004	1.754725	-1.993965
H	-4.425511	0.126423	-1.343291
H	2.686692	2.334341	1.208606
H	3.235424	-0.810842	-1.663777

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	1.881551
Cl2	C13	1.716586
S3	C8	1.836920
S3	P4	2.064613
P4	O6	1.593353
P4	O5	1.624971
P4	O7	1.474904
O5	C11	1.367928
O6	C12	1.433275
C8	H20	1.088211
C8	H19	1.091538
C8	C9	1.518828
C9	H21	1.090035
C9	H22	1.094263
C9	C10	1.519651
C10	H23	1.089641
C10	H24	1.091319
C10	H25	1.090506
C11	C14	1.385737
C11	C13	1.390101
C12	H26	1.089174
C12	C15	1.512215
C12	H27	1.091647
C13	C16	1.386283
C14	C17	1.384789
C14	H28	1.081023
C15	H29	1.089222
C15	H31	1.089730
C15	H30	1.090206
C16	H32	1.080779
C16	C18	1.385632
C17	H33	1.080701
C17	C18	1.385962

Total SCF energy

	Value	Units
Total Energy	-4428.04455084	Eh
Nuclear Repulsion	2225.36355988	Eh
Electronic Energy	-6653.40811072	Eh
One Electron Energy	-10562.64392058	Eh
Two Electron Energy	3909.23580986	Eh
Potential Energy	-8847.52051181	Eh
Kinetic Energy	4419.47596098	Eh
Virial Ratio	2.00193882
Dispersion correction	-0.017212948	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-84.28240	83.35809	-0.92431
y	-30.95514	30.78710	-0.16804
z	-5.56180	5.16439	-0.39740
μ [Debye]			2.59277

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04455084	Eh
Final Single Point Energy	-4428.06176378
Nuclear Repulsion	2225.36355988	Eh
Dispersion correction	-0.017212948	Eh

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