Profenofos_CONF449_gas

Title:	Profenofos_CONF449_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395681
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_CONF449_gas
Br	4.590649	-0.363415	0.009103
Cl	0.172217	2.826891	-0.763655
S	-2.815688	-1.569104	0.779942
P	-2.378277	0.266235	-0.071294
O	-1.222534	0.858933	0.923307
O	-3.606225	1.169518	0.372823
O	-2.016067	0.244681	-1.497211
C	-3.184099	-2.582676	-0.707322
C	-2.089003	-3.588733	-1.021479
C	-0.774012	-2.969918	-1.464983
C	0.089765	0.566408	0.701855
C	-3.722583	2.535103	-0.069749
C	0.869261	1.413996	-0.077232
C	0.667720	-0.549623	1.283701
C	-3.327521	3.496954	1.026413
C	2.212180	1.142515	-0.283974
C	2.008493	-0.832692	1.085217
C	2.770183	0.013578	0.294864
H	-3.358175	-1.916422	-1.550939
H	-4.123657	-3.086028	-0.481081
H	-1.929512	-4.238419	-0.157266
H	-2.475523	-4.234899	-1.815738
H	-0.320527	-2.377831	-0.670819
H	-0.060196	-3.744635	-1.744039
H	-0.911263	-2.310982	-2.321402
H	-3.127314	2.696766	-0.971175
H	-4.769867	2.664778	-0.342353
H	0.057554	-1.200107	1.895802
H	-3.534065	4.517582	0.702729
H	-3.897095	3.313025	1.936560
H	-2.266835	3.427966	1.260158
H	2.804319	1.809589	-0.894297
H	2.446431	-1.707747	1.544014

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	1.880925
Cl2	C13	1.718522
S3	C8	1.837120
S3	P4	2.069879
P4	O6	1.587771
P4	O7	1.471360
P4	O5	1.635929
O5	C11	1.362623
O6	C12	1.440219
C8	H20	1.089641
C8	C9	1.519895
C8	H19	1.088984
C9	H21	1.092883
C9	H22	1.094429
C9	C10	1.519483
C10	H23	1.089455
C10	H25	1.089260
C10	H24	1.089767
C11	C13	1.390322
C11	C14	1.384956
C12	H26	1.092268
C12	H27	1.089923
C12	C15	1.510895
C13	C16	1.385596
C14	C17	1.384629
C14	H28	1.081711
C15	H29	1.090465
C15	H31	1.088325
C15	H30	1.089317
C16	H32	1.080792
C16	C18	1.385972
C17	H33	1.080743
C17	C18	1.386002

Total SCF energy

	Value	Units
Total Energy	-4428.04397918	Eh
Nuclear Repulsion	2273.92656253	Eh
Electronic Energy	-6701.97054170	Eh
One Electron Energy	-10659.74874871	Eh
Two Electron Energy	3957.77820701	Eh
Potential Energy	-8847.50955069	Eh
Kinetic Energy	4419.46557151	Eh
Virial Ratio	2.00194105
Dispersion correction	-0.018568538	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-64.77871	64.19073	-0.58798
y	-6.86523	6.59506	-0.27017
z	-2.39989	2.74086	0.34097
μ [Debye]			1.85913

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04397918	Eh
Final Single Point Energy	-4428.06254771
Nuclear Repulsion	2273.92656253	Eh
Dispersion correction	-0.018568538	Eh

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