Profenofos_CONF840_gas

Title:	Profenofos_CONF840_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395570
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_CONF840_gas
Br	4.810202	0.001633	-0.653698
Cl	0.452124	0.927915	2.581800
S	-2.087950	-1.231612	1.212378
P	-2.212375	0.179905	-0.285327
O	-1.025671	1.232394	0.091715
O	-3.478708	1.061583	0.098577
O	-2.155588	-0.346043	-1.661708
C	-2.705046	-2.686957	0.289708
C	-4.201490	-2.665617	0.033759
C	-4.664876	-3.945463	-0.648222
C	0.285802	0.913644	-0.104573
C	-3.957830	2.083721	-0.791814
C	1.111752	0.766103	1.004196
C	0.817346	0.774403	-1.377080
C	-5.466679	2.046906	-0.807152
C	2.462282	0.498323	0.845985
C	2.164185	0.502468	-1.547271
C	2.977938	0.366877	-0.433218
H	-2.430875	-3.531893	0.924508
H	-2.139349	-2.774189	-0.636874
H	-4.730716	-2.525913	0.978307
H	-4.450927	-1.808581	-0.594662
H	-5.737149	-3.918204	-0.840260
H	-4.163051	-4.089381	-1.605820
H	-4.464175	-4.823431	-0.032337
H	-3.590390	3.044747	-0.427888
H	-3.565108	1.931214	-1.799682
H	0.172891	0.881796	-2.238093
H	-5.832827	1.099601	-1.201124
H	-5.878079	2.188080	0.191465
H	-5.846919	2.845733	-1.443939
H	3.091186	0.390383	1.718262
H	2.567369	0.397048	-2.544456

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	1.881278
Cl2	C13	1.717593
S3	P4	2.061791
S3	C8	1.830343
P4	O7	1.474541
P4	O5	1.630387
P4	O6	1.590075
O5	C11	1.363852
O6	C12	1.437748
C8	H19	1.091814
C8	C9	1.518325
C8	H20	1.089117
C9	H21	1.091681
C9	H22	1.091624
C9	C10	1.522442
C10	H25	1.091065
C10	H23	1.089675
C10	H24	1.090658
C11	C13	1.390443
C11	C14	1.386074
C12	C15	1.509376
C12	H26	1.091341
C12	H27	1.092377
C13	C16	1.385882
C14	C17	1.384518
C14	H28	1.080832
C15	H30	1.089227
C15	H29	1.089342
C15	H31	1.090048
C16	C18	1.385474
C16	H32	1.080758
C17	C18	1.386251
C17	H33	1.080763

Total SCF energy

	Value	Units
Total Energy	-4428.04722835	Eh
Nuclear Repulsion	2214.74423837	Eh
Electronic Energy	-6642.79146672	Eh
One Electron Energy	-10541.43548064	Eh
Two Electron Energy	3898.64401392	Eh
Potential Energy	-8847.51725402	Eh
Kinetic Energy	4419.47002567	Eh
Virial Ratio	2.00194078
Dispersion correction	-0.015932891	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-87.26352	86.31485	-0.94868
y	-11.41175	11.43099	0.01924
z	-6.11635	5.88710	-0.22924
μ [Debye]			2.48123

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04722835	Eh
Final Single Point Energy	-4428.06316124
Nuclear Repulsion	2214.74423837	Eh
Dispersion correction	-0.015932891	Eh

Report data

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