Prothiofos_CONF325_gas

Title:	Prothiofos_CONF325_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394383
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_CONF325_gas
Cl	-0.653679	0.718525	-2.591308
Cl	-4.821771	-1.312787	0.105212
S	2.008196	-0.909222	-0.826782
S	1.832153	0.224197	2.395809
P	1.749792	0.643696	0.523118
O	0.364057	1.402655	0.066689
O	2.798453	1.695283	-0.049488
C	1.819866	-2.379342	0.246147
C	0.378547	-2.789239	0.489894
C	-0.375047	-3.175736	-0.772534
C	-0.840470	0.769612	0.098897
C	3.002182	2.970223	0.582777
C	-1.438238	0.390444	-1.099916
C	-1.497323	0.524648	1.295895
C	4.461528	3.335327	0.468153
C	-2.670788	-0.242498	-1.101004
C	-2.726475	-0.112006	1.305139
C	-3.299923	-0.499609	0.104978
H	2.348657	-2.187423	1.179343
H	2.365143	-3.158322	-0.290786
H	0.398315	-3.636831	1.181386
H	-0.142414	-1.987279	1.016474
H	-1.406924	-3.440151	-0.543773
H	-0.398478	-2.356252	-1.490938
H	0.086926	-4.034480	-1.262963
H	2.367582	3.703068	0.081292
H	2.701507	2.921530	1.632586
H	-1.035856	0.832285	2.223832
H	4.626312	4.319382	0.907161
H	5.087975	2.619494	0.998632
H	4.783044	3.373350	-0.571929
H	-3.125903	-0.537104	-2.035729
H	-3.230910	-0.306565	2.240795

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	1.716805
Cl2	C18	1.725480
S3	P5	2.073778
S3	C8	1.829726
S4	P5	1.920868
P5	O6	1.644569
P5	O7	1.591667
O6	C11	1.361127
O7	C12	1.437615
C8	C9	1.518166
C8	H20	1.091986
C8	H19	1.089636
C9	H21	1.094059
C9	H22	1.091708
C9	C10	1.520200
C10	H23	1.089503
C10	H25	1.091504
C10	H24	1.090049
C11	C14	1.387180
C11	C13	1.392210
C12	H27	1.093104
C12	C15	1.508685
C12	H26	1.091451
C13	C16	1.385567
C14	H28	1.081046
C14	C17	1.384279
C15	H31	1.089307
C15	H29	1.090067
C15	H30	1.089156
C16	H32	1.080571
C16	C18	1.384308
C17	H33	1.080629
C17	C18	1.385448

Total SCF energy

	Value	Units
Total Energy	-2636.99206815	Eh
Nuclear Repulsion	2183.09838460	Eh
Electronic Energy	-4820.09045275	Eh
One Electron Energy	-7977.81320877	Eh
Two Electron Energy	3157.72275602	Eh
Potential Energy	-5268.04585291	Eh
Kinetic Energy	2631.05378475	Eh
Virial Ratio	2.00225700
Dispersion correction	-0.020192555	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.85695	-19.64298	0.21397
y	-3.59174	3.66588	0.07414
z	7.66143	-7.57434	0.08709
μ [Debye]			0.61668

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99206815	Eh
Final Single Point Energy	-2637.01226071
Nuclear Repulsion	2183.0983846	Eh
Dispersion correction	-0.020192555	Eh

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