Profenofos_CONF890_gas

Title:	Profenofos_CONF890_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395557
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_CONF890_gas
Br	4.318473	1.569394	1.305387
Cl	0.515881	-2.178286	-0.022989
S	-3.693336	-0.587133	-1.630851
P	-2.313516	0.636845	-0.718151
O	-0.898513	0.056384	-1.271772
O	-2.154043	0.237911	0.822587
O	-2.613169	2.051182	-0.988682
C	-3.050984	-2.282627	-1.380606
C	-3.228397	-2.843740	0.019683
C	-2.814150	-4.307956	0.078033
C	0.272763	0.426865	-0.678344
C	-2.974224	0.862662	1.820846
C	1.052403	-0.543791	-0.061363
C	0.709758	1.742210	-0.700286
C	-2.339588	2.130884	2.342019
C	2.264134	-0.210670	0.521150
C	1.914658	2.089706	-0.112192
C	2.682990	1.110028	0.498047
H	-2.010689	-2.316929	-1.701526
H	-3.625336	-2.868532	-2.101850
H	-2.631026	-2.268260	0.725782
H	-4.271276	-2.735601	0.324970
H	-2.920762	-4.702985	1.088051
H	-3.423182	-4.925645	-0.583821
H	-1.771660	-4.437990	-0.216248
H	-3.975156	1.059050	1.426929
H	-3.075905	0.121244	2.612952
H	0.104202	2.496153	-1.185473
H	-1.334768	1.940590	2.717775
H	-2.285877	2.892947	1.566813
H	-2.936814	2.525402	3.164706
H	2.859495	-0.979409	0.993345
H	2.243202	3.119311	-0.134323

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	1.880856
Cl2	C13	1.720727
S3	P4	2.057923
S3	C8	1.830284
P4	O7	1.470826
P4	O5	1.626550
P4	O6	1.599517
O5	C11	1.364295
O6	C12	1.435107
C8	C9	1.518925
C8	H20	1.092409
C8	H19	1.089211
C9	C10	1.522805
C9	H22	1.092012
C9	H21	1.089314
C10	H23	1.089748
C10	H24	1.091105
C10	H25	1.091007
C11	C14	1.386210
C11	C13	1.389488
C12	H27	1.089712
C12	C15	1.510884
C12	H26	1.093437
C13	C16	1.385129
C14	C17	1.385060
C14	H28	1.081912
C15	H30	1.088379
C15	H31	1.090476
C15	H29	1.089526
C16	H32	1.080917
C16	C18	1.385719
C17	C18	1.386541
C17	H33	1.080980

Total SCF energy

	Value	Units
Total Energy	-4428.04590483	Eh
Nuclear Repulsion	2268.62196406	Eh
Electronic Energy	-6696.66786888	Eh
One Electron Energy	-10648.57249502	Eh
Two Electron Energy	3951.90462614	Eh
Potential Energy	-8847.50463313	Eh
Kinetic Energy	4419.45872830	Eh
Virial Ratio	2.00194304
Dispersion correction	-0.018716622	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-65.87013	65.67823	-0.19191
y	-22.92861	22.07301	-0.85561
z	-3.55657	4.38105	0.82447
μ [Debye]			3.05930

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04590483	Eh
Final Single Point Energy	-4428.06462145
Nuclear Repulsion	2268.62196406	Eh
Dispersion correction	-0.018716622	Eh

Report data

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