Profenofos_CONF773_gas

Title:	Profenofos_CONF773_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395599
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_CONF773_gas
Br	4.727152	1.566765	-0.135911
Cl	0.837568	-2.310426	-0.372813
S	-3.470020	-1.439138	0.872212
P	-2.051253	-0.046425	0.329054
O	-0.767711	-0.444478	1.246240
O	-2.544905	1.257791	1.110761
O	-1.762386	0.082145	-1.108497
C	-3.142012	-2.746449	-0.371221
C	-3.850953	-2.523704	-1.694328
C	-3.579135	-3.671909	-2.657620
C	0.466887	0.032176	0.910903
C	-3.583491	2.073290	0.543238
C	1.330789	-0.751549	0.156044
C	0.884653	1.277225	1.350507
C	-3.009567	3.177733	-0.313049
C	2.602113	-0.298650	-0.155215
C	2.153826	1.741870	1.049073
C	3.002822	0.950283	0.291096
H	-3.485806	-3.663775	0.110054
H	-2.065021	-2.843940	-0.505472
H	-4.924779	-2.426486	-1.519782
H	-3.511207	-1.584112	-2.129768
H	-4.099550	-3.519634	-3.602726
H	-2.514891	-3.758406	-2.880715
H	-3.911469	-4.628166	-2.249925
H	-4.282802	1.457349	-0.030198
H	-4.133027	2.477157	1.393488
H	0.210394	1.879639	1.944477
H	-2.479116	2.774284	-1.173966
H	-3.816208	3.814377	-0.677884
H	-2.323491	3.802770	0.258035
H	3.260410	-0.919695	-0.746136
H	2.469071	2.713069	1.403593

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	1.880345
Cl2	C13	1.718445
S3	C8	1.833788
S3	P4	2.060963
P4	O7	1.471913
P4	O5	1.627008
P4	O6	1.598667
O5	C11	1.365241
O6	C12	1.437283
C8	C9	1.517506
C8	H19	1.091470
C8	H20	1.089696
C9	H22	1.089894
C9	H21	1.092255
C9	C10	1.523217
C10	H24	1.090811
C10	H23	1.089608
C10	H25	1.091370
C11	C13	1.389375
C11	C14	1.384892
C12	H27	1.089965
C12	C15	1.510765
C12	H26	1.094188
C13	C16	1.385014
C14	C17	1.384759
C14	H28	1.081817
C15	H29	1.088727
C15	H30	1.090454
C15	H31	1.089729
C16	H32	1.080851
C16	C18	1.385494
C17	H33	1.080875
C17	C18	1.386338

Total SCF energy

	Value	Units
Total Energy	-4428.04579596	Eh
Nuclear Repulsion	2227.51701007	Eh
Electronic Energy	-6655.56280603	Eh
One Electron Energy	-10566.89543877	Eh
Two Electron Energy	3911.33263274	Eh
Potential Energy	-8847.50865589	Eh
Kinetic Energy	4419.46285993	Eh
Virial Ratio	2.00194208
Dispersion correction	-0.016688126	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-76.80260	75.91253	-0.89007
y	-15.47910	15.77958	0.30048
z	-8.39041	8.62402	0.23361
μ [Debye]			2.46054

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04579596	Eh
Final Single Point Energy	-4428.06248408
Nuclear Repulsion	2227.51701007	Eh
Dispersion correction	-0.016688126	Eh

Report data

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