iprobenfos_CONF201_gas

Title:	iprobenfos_CONF201_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398142
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H21O3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
iprobenfos_CONF201_gas
S	-0.179191	-0.813742	1.743052
P	1.296553	-0.763677	0.270479
O	1.054473	0.512774	-0.646299
O	0.856880	-1.872398	-0.796872
O	2.605529	-0.902977	0.929157
C	1.777473	1.745194	-0.432911
C	1.030230	-3.266765	-0.465785
C	-1.728670	-0.685096	0.768545
C	1.680791	2.520597	-1.729897
C	1.205497	2.511287	0.743365
C	-0.128193	-4.020855	-1.084216
C	2.378232	-3.739287	-0.972659
C	-2.059490	0.706171	0.326437
C	-2.449880	1.666970	1.254848
C	-1.984294	1.060319	-1.014447
C	-2.759467	2.954758	0.850965
C	-2.296998	2.348981	-1.423114
C	-2.683462	3.300122	-0.492014
H	2.823820	1.497159	-0.233192
H	0.989224	-3.389197	0.622979
H	-2.493819	-1.067301	1.446131
H	-1.678076	-1.371452	-0.075762
H	2.080255	1.947939	-2.566405
H	0.645293	2.782638	-1.949775
H	2.253470	3.444852	-1.651491
H	0.149616	2.735533	0.590904
H	1.741438	3.454111	0.858813
H	1.307708	1.958863	1.677172
H	-1.084709	-3.679697	-0.687810
H	-0.141233	-3.901963	-2.168275
H	-0.040035	-5.084565	-0.863909
H	3.189144	-3.184684	-0.503231
H	2.452368	-3.618398	-2.054079
H	2.514983	-4.796117	-0.741293
H	-2.498362	1.407402	2.305843
H	-1.670165	0.326253	-1.745595
H	-3.059610	3.691565	1.584309
H	-2.235269	2.609002	-2.471961
H	-2.926489	4.305652	-0.809389

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C8	1.834966
S1	P2	2.085377
P2	O3	1.590098
P2	O5	1.471964
P2	O4	1.600566
O3	C6	1.444688
O4	C7	1.443582
C6	H19	1.093733
C6	C10	1.515810
C6	C9	1.514190
C7	H20	1.096393
C7	C12	1.515687
C7	C11	1.514283
C8	C13	1.496838
C8	H22	1.089265
C8	H21	1.091172
C9	H23	1.089612
C9	H24	1.090536
C9	H25	1.090117
C10	H26	1.090145
C10	H27	1.090632
C10	H28	1.089777
C11	H29	1.090160
C11	H31	1.089856
C11	H30	1.090637
C12	H32	1.088818
C12	H33	1.090678
C12	H34	1.090468
C13	C14	1.391936
C13	C15	1.388901
C14	H35	1.083659
C14	C16	1.384689
C15	C17	1.387603
C15	H36	1.082639
C16	C18	1.388757
C16	H37	1.082018
C17	C18	1.385991
C17	H38	1.082359
C18	H39	1.082072

Total SCF energy

	Value	Units
Total Energy	-1473.46771080	Eh
Nuclear Repulsion	1776.87533130	Eh
Electronic Energy	-3250.34304209	Eh
One Electron Energy	-5554.81083254	Eh
Two Electron Energy	2304.46779044	Eh
Potential Energy	-2942.14443465	Eh
Kinetic Energy	1468.67672385	Eh
Virial Ratio	2.00326211
Dispersion correction	-0.022158381	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.25985	-1.24350	-0.98364
y	0.77287	-0.62067	0.15220
z	-9.31128	8.67143	-0.63985
μ [Debye]			3.00763

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1473.4677108	Eh
Final Single Point Energy	-1473.48986918
Nuclear Repulsion	1776.8753313	Eh
Dispersion correction	-0.022158381	Eh

Report data

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