Profenofos_CONF733_octanol

Title:	Profenofos_CONF733_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395453
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_CONF733_octanol
Br	4.682869	-0.448367	-0.696622
Cl	0.372790	-0.124000	2.727622
S	-3.227714	-0.685162	0.835128
P	-2.296358	0.797250	-0.272692
O	-0.953818	1.234521	0.535412
O	-3.091756	2.122138	0.081669
O	-2.072777	0.448859	-1.692037
C	-3.302239	-2.096108	-0.341191
C	-2.280787	-3.180861	-0.051181
C	-0.835375	-2.723958	-0.128780
C	0.306245	0.835793	0.211704
C	-4.509465	2.293717	-0.114316
C	1.065872	0.191929	1.182828
C	0.872594	1.112968	-1.022801
C	-4.960135	2.068566	-1.537965
C	2.371937	-0.191755	0.925000
C	2.175437	0.732517	-1.296735
C	2.912027	0.076510	-0.323375
H	-3.202366	-1.707515	-1.353143
H	-4.315941	-2.483738	-0.241203
H	-2.480251	-3.623194	0.927554
H	-2.459561	-3.972214	-0.785426
H	-0.598458	-2.028777	0.675980
H	-0.157121	-3.571836	-0.028294
H	-0.613728	-2.233580	-1.078364
H	-5.046032	1.638707	0.574991
H	-4.699382	3.321631	0.189196
H	0.306165	1.646674	-1.773015
H	-4.906906	1.021133	-1.834719
H	-6.002314	2.376725	-1.621586
H	-4.380451	2.662837	-2.244240
H	2.942925	-0.693749	1.694601
H	2.598305	0.957439	-2.266234

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	1.884328
Cl2	C13	1.722371
S3	C8	1.838491
S3	P4	2.071771
P4	O7	1.478481
P4	O6	1.585420
P4	O5	1.626853
O5	C11	1.360709
O6	C12	1.441440
C8	H20	1.089884
C8	H19	1.088589
C8	C9	1.517946
C9	H21	1.092413
C9	H22	1.094219
C9	C10	1.517893
C10	H23	1.089516
C10	H24	1.090423
C10	H25	1.091470
C11	C14	1.386211
C11	C13	1.390926
C12	H27	1.088483
C12	H26	1.091827
C12	C15	1.510157
C13	C16	1.385458
C14	C17	1.384624
C14	H28	1.080974
C15	H29	1.089960
C15	H31	1.089961
C15	H30	1.089996
C16	C18	1.386399
C16	H32	1.081809
C17	C18	1.385763
C17	H33	1.081358

Solvation input


CPCM Dielectric	-0.01889961Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
Cl	2.3800
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-4428.06373907	Eh
Nuclear Repulsion	2261.82503399	Eh
Electronic Energy	-6689.88877306	Eh
One Electron Energy	-10636.32552268	Eh
Two Electron Energy	3946.43674962	Eh
Potential Energy	-8847.47862965	Eh
Kinetic Energy	4419.41489058	Eh
Virial Ratio	2.00195701
Dispersion correction	-0.018486477	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-72.95045	71.40657	-1.54388
y	-2.62431	2.29630	-0.32800
z	-5.60692	5.44574	-0.16118
μ [Debye]			4.03269

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.06373907	Eh
Final Single Point Energy	-4428.08222554
CPCM Dielectric	-0.01889961	Eh
Nuclear Repulsion	2261.82503399	Eh
Dispersion correction	-0.018486477	Eh

Report data

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