Terbufos_CONF79_water

Title:	Terbufos_CONF79_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390833
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_CONF79_water
S	1.754427	-1.047936	1.308309
S	-0.191312	1.241855	1.367873
S	-0.416207	1.502011	-2.026786
P	-1.170786	0.760762	-0.417677
O	-1.264558	-0.827804	-0.508889
O	-2.652857	1.204346	-0.018453
C	2.874394	-1.586648	-0.056621
C	2.155587	-1.549128	-1.397727
C	4.131714	-0.729884	-0.085311
C	3.224123	-3.026008	0.306480
C	1.504803	0.714914	0.977551
C	-1.831023	-1.654879	0.529720
C	-3.266248	2.431881	-0.467090
C	-1.426998	-3.081737	0.267375
C	-2.740204	3.640032	0.265562
H	2.832888	-1.889428	-2.185038
H	1.283140	-2.202774	-1.401160
H	1.826034	-0.544966	-1.667967
H	4.642756	-0.738459	0.877692
H	3.915507	0.306869	-0.347388
H	4.823485	-1.115646	-0.838102
H	3.748229	-3.087906	1.261052
H	2.334939	-3.657101	0.361793
H	3.878442	-3.444450	-0.460840
H	2.146130	1.327191	1.610063
H	1.726987	0.969921	-0.059524
H	-1.466638	-1.325538	1.505094
H	-2.916780	-1.545219	0.513754
H	-3.123991	2.531996	-1.544275
H	-4.329215	2.293002	-0.278807
H	-1.884754	-3.723934	1.019933
H	-1.763875	-3.423268	-0.711672
H	-0.345498	-3.203387	0.331882
H	-2.855028	3.538442	1.344587
H	-1.690472	3.828835	0.040044
H	-3.307897	4.515856	-0.050074

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	C11	1.810898
S1	C7	1.845961
S2	C11	1.818468
S2	P4	2.092608
S3	P4	1.925635
P4	O6	1.597711
P4	O5	1.593943
O5	C12	1.443483
O6	C13	1.443733
C7	C10	1.525093
C7	C8	1.522057
C7	C9	1.521749
C8	H16	1.092886
C8	H17	1.090151
C8	H18	1.090860
C9	H21	1.092728
C9	H19	1.090235
C9	H20	1.091003
C10	H22	1.090746
C10	H23	1.091781
C10	H24	1.091791
C11	H25	1.089153
C11	H26	1.090834
C12	H27	1.092061
C12	H28	1.091397
C12	C14	1.505983
C13	H29	1.091141
C13	H30	1.088410
C13	C15	1.507690
C14	H33	1.090230
C14	H32	1.090258
C14	H31	1.090092
C15	H36	1.090399
C15	H35	1.090157
C15	H34	1.089862

Solvation input


CPCM Dielectric	-0.01869011Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2042.18691751	Eh
Nuclear Repulsion	1735.16828875	Eh
Electronic Energy	-3777.35520627	Eh
One Electron Energy	-6265.86730981	Eh
Two Electron Energy	2488.51210354	Eh
Potential Energy	-4079.15653011	Eh
Kinetic Energy	2036.96961260	Eh
Virial Ratio	2.00256131
Dispersion correction	-0.019433099	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.65207	-9.82000	-0.16793
y	-11.64244	11.36678	-0.27566
z	-0.47529	1.23395	0.75866
μ [Debye]			2.09565

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18691751	Eh
Final Single Point Energy	-2042.20635061
CPCM Dielectric	-0.01869011	Eh
Nuclear Repulsion	1735.16828875	Eh
Dispersion correction	-0.019433099	Eh

Report data

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