Profenofos_CONF701_gas

Title:	Profenofos_CONF701_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395623
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_CONF701_gas
Br	4.530213	1.301121	-0.025454
Cl	-0.239291	0.627182	2.635324
S	-3.879823	-1.337544	0.189394
P	-2.222518	-0.404297	-0.597545
O	-1.017086	-0.991318	0.334129
O	-2.361251	1.086233	-0.054178
O	-1.998759	-0.575386	-2.045049
C	-3.919002	-2.824534	-0.883108
C	-2.816873	-3.835924	-0.618042
C	-2.772161	-4.348783	0.811585
C	0.232132	-0.453459	0.215779
C	-2.428444	2.208803	-0.949808
C	0.732441	0.325282	1.253717
C	1.017104	-0.689159	-0.902334
C	-1.046926	2.719595	-1.283725
C	2.014417	0.848301	1.185930
C	2.297456	-0.167341	-0.983359
C	2.787639	0.598117	0.063686
H	-3.915508	-2.492970	-1.920052
H	-4.899293	-3.258646	-0.677110
H	-2.983499	-4.670501	-1.306357
H	-1.851151	-3.410150	-0.897678
H	-2.001471	-5.110591	0.925032
H	-2.550042	-3.547116	1.515203
H	-3.723631	-4.796730	1.103467
H	-2.973438	1.940749	-1.857269
H	-3.009398	2.962928	-0.419854
H	0.623747	-1.290441	-1.710302
H	-0.476141	1.981869	-1.847422
H	-1.126903	3.617918	-1.896805
H	-0.490592	2.974796	-0.382172
H	2.390982	1.445446	2.004613
H	2.900864	-0.361040	-1.858912

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	1.881150
Cl2	C13	1.715880
S3	P4	2.058369
S3	C8	1.833831
P4	O6	1.592537
P4	O7	1.474655
P4	O5	1.632690
O5	C11	1.365227
O6	C12	1.437648
C8	H19	1.088669
C8	H20	1.091723
C8	C9	1.519164
C9	H22	1.091833
C9	C10	1.519492
C9	H21	1.094560
C10	H24	1.089534
C10	H25	1.091397
C10	H23	1.089580
C11	C13	1.390706
C11	C14	1.386330
C12	H26	1.091951
C12	H27	1.089524
C12	C15	1.510298
C13	C16	1.386220
C14	C17	1.384977
C14	H28	1.081241
C15	H31	1.089694
C15	H29	1.089858
C15	H30	1.090526
C16	H32	1.081030
C16	C18	1.385603
C17	C18	1.386546
C17	H33	1.080839

Total SCF energy

	Value	Units
Total Energy	-4428.04534611	Eh
Nuclear Repulsion	2268.47919159	Eh
Electronic Energy	-6696.52453770	Eh
One Electron Energy	-10648.77108305	Eh
Two Electron Energy	3952.24654535	Eh
Potential Energy	-8847.51692911	Eh
Kinetic Energy	4419.47158299	Eh
Virial Ratio	2.00194000
Dispersion correction	-0.018514014	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-62.34084	61.98598	-0.35486
y	-25.55071	25.48034	-0.07037
z	-11.56591	11.26299	-0.30292
μ [Debye]			1.19933

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04534611	Eh
Final Single Point Energy	-4428.06386013
Nuclear Repulsion	2268.47919159	Eh
Dispersion correction	-0.018514014	Eh

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