Profenofos_CONF802_gas

Title:	Profenofos_CONF802_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395583
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_CONF802_gas
Br	4.223648	1.789158	1.086078
Cl	0.184314	-1.915348	1.547597
S	-3.280269	-1.840064	-1.688620
P	-1.979568	-0.295738	-1.304253
O	-0.553420	-1.081264	-1.172806
O	-2.166849	0.200830	0.205049
O	-2.060605	0.750037	-2.335562
C	-2.915782	-3.081452	-0.388535
C	-3.500591	-2.781832	0.981208
C	-5.011274	-2.616223	0.983622
C	0.520903	-0.410342	-0.665495
C	-2.601888	1.537156	0.505435
C	0.981502	-0.714506	0.610371
C	1.169974	0.561069	-1.411324
C	-1.441227	2.505022	0.524728
C	2.087331	-0.064699	1.134722
C	2.273671	1.221100	-0.896937
C	2.723777	0.904359	0.375426
H	-1.838673	-3.232175	-0.344030
H	-3.349665	-3.996104	-0.798205
H	-3.221370	-3.616865	1.630949
H	-3.021243	-1.899044	1.403395
H	-5.510799	-3.504582	0.593087
H	-5.381874	-2.448313	1.994449
H	-5.320230	-1.768242	0.372766
H	-3.363159	1.859607	-0.207725
H	-3.070683	1.468667	1.486548
H	0.808966	0.794340	-2.404000
H	-1.008345	2.622521	-0.467516
H	-1.787855	3.484564	0.856047
H	-0.660178	2.174785	1.209815
H	2.434625	-0.316176	2.126926
H	2.772219	1.974927	-1.489740

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	1.880827
Cl2	C13	1.719280
S3	P4	2.055360
S3	C8	1.834153
P4	O6	1.599890
P4	O7	1.470990
P4	O5	1.633471
O5	C11	1.364431
O6	C12	1.437101
C8	H19	1.088514
C8	H20	1.092095
C8	C9	1.519200
C9	C10	1.519735
C9	H21	1.094261
C9	H22	1.089647
C10	H24	1.089637
C10	H23	1.091432
C10	H25	1.089803
C11	C13	1.390144
C11	C14	1.386071
C12	H27	1.089515
C12	H26	1.091836
C12	C15	1.511380
C13	C16	1.385659
C14	H28	1.081734
C14	C17	1.385057
C15	H31	1.090155
C15	H30	1.090608
C15	H29	1.088917
C16	C18	1.385881
C16	H32	1.080890
C17	C18	1.386300
C17	H33	1.080843

Total SCF energy

	Value	Units
Total Energy	-4428.04435744	Eh
Nuclear Repulsion	2288.23408880	Eh
Electronic Energy	-6716.27844624	Eh
One Electron Energy	-10687.84994202	Eh
Two Electron Energy	3971.57149578	Eh
Potential Energy	-8847.50541231	Eh
Kinetic Energy	4419.46105487	Eh
Virial Ratio	2.00194216
Dispersion correction	-0.019772697	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-67.24507	67.04884	-0.19623
y	-19.47828	19.27575	-0.20253
z	-5.54849	6.60471	1.05622
μ [Debye]			2.77874

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04435744	Eh
Final Single Point Energy	-4428.06413014
Nuclear Repulsion	2288.2340888	Eh
Dispersion correction	-0.019772697	Eh

Report data

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