Prothiofos_CONF88_gas

Title:	Prothiofos_CONF88_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394287
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H15Cl2O2PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
Prothiofos_CONF88_gas
Cl	-0.920807	1.134732	-2.504216
Cl	-4.865075	-1.595734	-0.100118
S	1.804526	-0.494341	-0.953702
S	1.716819	0.223809	2.387624
P	1.505660	0.876817	0.592761
O	0.066396	1.538488	0.215767
O	2.351262	2.170397	0.199880
C	2.327269	-2.033055	-0.114988
C	1.307184	-3.151868	-0.255061
C	-0.024127	-2.869098	0.420734
C	-1.071592	0.790492	0.162944
C	3.649599	2.418141	0.749743
C	-1.651317	0.529337	-1.074266
C	-1.680906	0.326727	1.318201
C	4.712186	1.499954	0.187483
C	-2.824032	-0.203574	-1.156594
C	-2.851514	-0.408311	1.245878
C	-3.410275	-0.674495	0.006412
H	2.516718	-1.801314	0.934316
H	3.276983	-2.308884	-0.573290
H	1.150865	-3.380367	-1.311863
H	1.762918	-4.045077	0.182888
H	0.111392	-2.589054	1.465847
H	-0.556654	-2.056861	-0.072191
H	-0.667864	-3.747324	0.388023
H	3.860652	3.456023	0.496342
H	3.605729	2.337933	1.838492
H	-1.231797	0.544429	2.277297
H	5.691360	1.826213	0.538380
H	4.572246	0.470482	0.516997
H	4.718833	1.515487	-0.901521
H	-3.269488	-0.404666	-2.120226
H	-3.321744	-0.771819	2.148342

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C13	1.716073
Cl2	C18	1.725246
S3	P5	2.088287
S3	C8	1.828754
S4	P5	1.921598
P5	O7	1.594599
P5	O6	1.628316
O6	C11	1.362830
O7	C12	1.431574
C8	H20	1.089990
C8	C9	1.520505
C8	H19	1.091162
C9	H21	1.092464
C9	H22	1.094219
C9	C10	1.519555
C10	H23	1.090436
C10	H25	1.089380
C10	H24	1.089169
C11	C14	1.385987
C11	C13	1.391033
C12	H26	1.089015
C12	H27	1.092581
C12	C15	1.512711
C13	C16	1.385351
C14	H28	1.081184
C14	C17	1.384137
C15	H31	1.089135
C15	H29	1.090117
C15	H30	1.089943
C16	H32	1.080489
C16	C18	1.384930
C17	H33	1.080600
C17	C18	1.385404

Total SCF energy

	Value	Units
Total Energy	-2636.99049484	Eh
Nuclear Repulsion	2184.31176538	Eh
Electronic Energy	-4821.30226022	Eh
One Electron Energy	-7980.27864750	Eh
Two Electron Energy	3158.97638727	Eh
Potential Energy	-5268.05283677	Eh
Kinetic Energy	2631.06234192	Eh
Virial Ratio	2.00225314
Dispersion correction	-0.020088884	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.28402	-26.42145	0.86257
y	-10.53374	10.12683	-0.40691
z	8.30637	-8.31270	-0.00633
μ [Debye]			2.42423

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99049484	Eh
Final Single Point Energy	-2637.01058373
Nuclear Repulsion	2184.31176538	Eh
Dispersion correction	-0.020088884	Eh

Report data

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