Terbufos_CONF73_water

Title:	Terbufos_CONF73_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390839
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_CONF73_water
S	2.200636	-0.203510	-0.919659
S	-0.090555	-0.483016	1.120563
S	-1.628183	0.010761	-1.871016
P	-1.712889	0.287126	0.034855
O	-2.981693	-0.275754	0.831084
O	-1.889352	1.797055	0.528864
C	3.679736	-0.443284	0.158782
C	4.677056	0.602257	-0.329477
C	3.345580	-0.201128	1.623061
C	4.246106	-1.842713	-0.041420
C	0.956843	-1.254389	-0.166268
C	-3.244381	-1.684254	0.982074
C	-1.333540	2.923107	-0.175050
C	-4.155700	-2.206751	-0.100384
C	0.134585	3.115643	0.110883
H	5.611939	0.497082	0.224400
H	4.908461	0.481465	-1.389113
H	4.307502	1.616318	-0.172320
H	2.673920	-0.960651	2.025716
H	2.892607	0.777517	1.780252
H	4.263952	-0.246977	2.213171
H	4.551426	-2.004695	-1.075426
H	5.122855	-1.982803	0.595608
H	3.527358	-2.619271	0.225179
H	0.307159	-1.628005	-0.955757
H	1.413880	-2.120711	0.311185
H	-2.305986	-2.243504	1.008507
H	-3.708493	-1.783305	1.962379
H	-1.514682	2.809382	-1.245811
H	-1.912496	3.777808	0.171220
H	-5.078527	-1.629823	-0.160452
H	-3.673141	-2.199412	-1.076881
H	-4.422841	-3.237691	0.134851
H	0.742946	2.297981	-0.277706
H	0.466361	4.035473	-0.371787
H	0.325623	3.210712	1.179809

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	1.846148
S1	C11	1.794148
S2	P4	2.098535
S2	C11	1.829752
S3	P4	1.927666
P4	O5	1.600212
P4	O6	1.598459
O5	C12	1.440720
O6	C13	1.439588
C7	C10	1.522911
C7	C9	1.521319
C7	C8	1.525189
C8	H18	1.090682
C8	H17	1.091315
C8	H16	1.091718
C9	H21	1.092584
C9	H20	1.089789
C9	H19	1.090932
C10	H24	1.091199
C10	H22	1.090242
C10	H23	1.092757
C11	H26	1.089660
C11	H25	1.088564
C12	H27	1.092723
C12	H28	1.089132
C12	C14	1.508383
C13	C15	1.508051
C13	H29	1.091913
C13	H30	1.088856
C14	H33	1.090659
C14	H32	1.089249
C14	H31	1.089983
C15	H35	1.090474
C15	H36	1.090017
C15	H34	1.090723

Solvation input


CPCM Dielectric	-0.02048486Eh
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	-2042.18492660	Eh
Nuclear Repulsion	1703.78533494	Eh
Electronic Energy	-3745.97026154	Eh
One Electron Energy	-6203.09173867	Eh
Two Electron Energy	2457.12147712	Eh
Potential Energy	-4079.15450085	Eh
Kinetic Energy	2036.96957425	Eh
Virial Ratio	2.00256035
Dispersion correction	-0.017499430	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.61350	-17.44252	1.17098
y	-2.94383	2.14635	-0.79748
z	4.87993	-3.63605	1.24388
μ [Debye]			4.79208

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.1849266	Eh
Final Single Point Energy	-2042.20242603
CPCM Dielectric	-0.02048486	Eh
Nuclear Repulsion	1703.78533494	Eh
Dispersion correction	-0.017499430	Eh

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