Profenofos_CONF259_gas

Title:	Profenofos_CONF259_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395717
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_CONF259_gas
Br	4.446701	0.412826	1.320737
Cl	0.294304	2.211724	-1.815345
S	-2.626341	-1.683714	0.854056
P	-2.341066	-0.149826	-0.526332
O	-0.918815	-0.396323	-1.263848
O	-1.935251	1.063160	0.420717
O	-3.441837	-0.001422	-1.487342
C	-3.867956	-2.727833	0.001999
C	-3.279474	-3.891887	-0.776225
C	-2.423208	-3.486255	-1.964580
C	0.286332	-0.216613	-0.652970
C	-2.927581	1.813545	1.135845
C	0.981185	0.972532	-0.845825
C	0.848789	-1.219077	0.119248
C	-3.490392	2.931152	0.287813
C	2.226323	1.159735	-0.267763
C	2.089511	-1.040888	0.708890
C	2.768004	0.151268	0.514077
H	-4.470195	-2.080654	-0.634597
H	-4.509341	-3.089076	0.806368
H	-2.707830	-4.533124	-0.101243
H	-4.123804	-4.494439	-1.124722
H	-2.949137	-2.789852	-2.618257
H	-1.497279	-3.006599	-1.650161
H	-2.148053	-4.358652	-2.556595
H	-3.718704	1.147931	1.493442
H	-2.412451	2.205773	2.012028
H	0.307863	-2.144964	0.261378
H	-4.178272	3.531179	0.884065
H	-2.696126	3.585113	-0.070606
H	-4.033961	2.544015	-0.572257
H	2.754480	2.089240	-0.427318
H	2.515382	-1.829466	1.312924

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	1.880728
Cl2	C13	1.716791
S3	C8	1.832428
S3	P4	2.083186
P4	O6	1.591516
P4	O5	1.620953
P4	O7	1.468762
O5	C11	1.363029
O6	C12	1.434993
C8	H19	1.089398
C8	H20	1.090358
C8	C9	1.518870
C9	H22	1.094263
C9	C10	1.519841
C9	H21	1.092503
C10	H23	1.090354
C10	H24	1.089162
C10	H25	1.089619
C11	C14	1.384779
C11	C13	1.390712
C12	H27	1.089449
C12	C15	1.511608
C12	H26	1.093980
C13	C16	1.385485
C14	C17	1.385215
C14	H28	1.081697
C15	H29	1.090288
C15	H31	1.088606
C15	H30	1.089490
C16	C18	1.386253
C16	H32	1.080920
C17	H33	1.080777
C17	C18	1.385475

Total SCF energy

	Value	Units
Total Energy	-4428.04415948	Eh
Nuclear Repulsion	2262.62590572	Eh
Electronic Energy	-6690.67006520	Eh
One Electron Energy	-10636.92811641	Eh
Two Electron Energy	3946.25805121	Eh
Potential Energy	-8847.51172393	Eh
Kinetic Energy	4419.46756445	Eh
Virial Ratio	2.00194064
Dispersion correction	-0.017785150	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-71.33085	70.93514	-0.39570
y	-18.90107	18.40698	-0.49409
z	-12.15493	13.14080	0.98588
μ [Debye]			2.97799

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04415948	Eh
Final Single Point Energy	-4428.06194463
Nuclear Repulsion	2262.62590572	Eh
Dispersion correction	-0.017785150	Eh

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