Terbufos_CONF135_gas

Title:	Terbufos_CONF135_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391858
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H21O2PS3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
Terbufos_CONF135_gas
S	1.865912	-1.413157	-0.684732
S	0.596440	1.206543	0.319763
S	-1.534812	0.820520	-2.294082
P	-1.283012	0.617621	-0.408078
O	-1.546320	-0.868152	0.090518
O	-2.201896	1.493286	0.577184
C	3.284717	-1.569346	0.477794
C	4.573627	-1.107107	-0.191456
C	3.042650	-0.805169	1.772549
C	3.355131	-3.067980	0.764072
C	1.669185	0.361555	-0.892762
C	-1.329840	-1.336044	1.426299
C	-2.471574	2.873880	0.294197
C	-2.636347	-1.450176	2.177935
C	-3.859168	3.037852	-0.278706
H	4.545285	-0.047778	-0.451485
H	5.420213	-1.245247	0.485732
H	4.771469	-1.670367	-1.102878
H	2.100917	-1.095517	2.237140
H	3.018432	0.274106	1.620677
H	3.850564	-1.013358	2.478588
H	2.448650	-3.423566	1.255183
H	3.495825	-3.647562	-0.149357
H	4.198787	-3.278227	1.424237
H	2.629905	0.874667	-0.855755
H	1.246788	0.528993	-1.884818
H	-0.847341	-2.307693	1.320509
H	-0.627589	-0.684884	1.953047
H	-2.369321	3.401866	1.242930
H	-1.722226	3.279316	-0.391185
H	-3.337680	-2.100077	1.656059
H	-2.452391	-1.879505	3.163511
H	-3.104496	-0.477069	2.316373
H	-4.614070	2.628606	0.392217
H	-4.075110	4.097165	-0.421843
H	-3.941312	2.539820	-1.243246

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	C7	1.840888
S1	C11	1.797660
S2	C11	1.826199
S2	P4	2.099743
S3	P4	1.913526
P4	O5	1.589167
P4	O6	1.606822
O5	C12	1.431816
O6	C13	1.434869
C7	C8	1.524090
C7	C10	1.527356
C7	C9	1.522811
C8	H16	1.091144
C8	H17	1.092874
C8	H18	1.089538
C9	H20	1.090177
C9	H21	1.092959
C9	H19	1.089499
C10	H24	1.091685
C10	H22	1.090568
C10	H23	1.090900
C11	H25	1.089787
C11	H26	1.091160
C12	H27	1.089999
C12	H28	1.092991
C12	C14	1.511603
C13	H29	1.090559
C13	C15	1.510140
C13	H30	1.093457
C14	H31	1.089309
C14	H32	1.090653
C14	H33	1.088699
C15	H35	1.090533
C15	H36	1.088633
C15	H34	1.089723

Total SCF energy

	Value	Units
Total Energy	-2042.17966033	Eh
Nuclear Repulsion	1710.42317688	Eh
Electronic Energy	-3752.60283722	Eh
One Electron Energy	-6215.67669938	Eh
Two Electron Energy	2463.07386217	Eh
Potential Energy	-4079.18326196	Eh
Kinetic Energy	2037.00360163	Eh
Virial Ratio	2.00254102
Dispersion correction	-0.017738069	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.49887	-9.74800	0.75087
y	-5.92059	6.12063	0.20004
z	14.91672	-13.40140	1.51532
μ [Debye]			4.32853

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17966033	Eh
Final Single Point Energy	-2042.1973984
Nuclear Repulsion	1710.42317688	Eh
Dispersion correction	-0.017738069	Eh

Report data

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