Terbufos_CONF645_water

Title:	Terbufos_CONF645_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390851
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_CONF645_water
S	2.229029	0.139363	-0.751966
S	-0.507670	-0.665919	-1.712434
S	-3.375833	0.633794	-0.888887
P	-1.639365	0.194174	-0.186733
O	-1.560599	-0.771338	1.082598
O	-0.783757	1.383358	0.449853
C	3.078430	-0.214031	0.847763
C	2.116472	-0.070366	2.019210
C	3.708291	-1.600163	0.824015
C	4.161629	0.856106	0.933694
C	1.020677	-1.200084	-0.874955
C	-2.501677	-1.840101	1.311726
C	-0.485460	2.559926	-0.326611
C	-2.351159	-2.987110	0.343365
C	0.494613	3.402494	0.445499
H	2.652129	-0.252340	2.954003
H	1.691566	0.931752	2.066277
H	1.296220	-0.787809	1.978073
H	2.959699	-2.389903	0.742518
H	4.259322	-1.771456	1.752106
H	4.406993	-1.706715	-0.006226
H	4.874951	0.780717	0.111744
H	3.737115	1.861828	0.928446
H	4.715738	0.736263	1.866764
H	1.398406	-2.015575	-1.491316
H	0.781787	-1.615869	0.102347
H	-2.294830	-2.165486	2.329397
H	-3.515056	-1.435867	1.286940
H	-0.064311	2.268076	-1.291137
H	-1.413234	3.105454	-0.510413
H	-2.665544	-2.721069	-0.665234
H	-1.323935	-3.350869	0.305372
H	-2.983528	-3.808763	0.680845
H	0.706404	4.308285	-0.122885
H	0.094013	3.702200	1.413870
H	1.435797	2.874860	0.599591

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	1.845400
S1	C11	1.808137
S2	P4	2.085247
S2	C11	1.822786
S3	P4	1.923956
P4	O6	1.597331
P4	O5	1.596753
O5	C12	1.442353
O6	C13	1.440899
C7	C10	1.525089
C7	C8	1.522593
C7	C9	1.522712
C8	H17	1.089496
C8	H16	1.092649
C8	H18	1.090518
C9	H20	1.092854
C9	H19	1.091202
C9	H21	1.090338
C10	H24	1.091796
C10	H23	1.091658
C10	H22	1.090923
C11	H26	1.088607
C11	H25	1.089773
C12	H27	1.088263
C12	H28	1.091310
C12	C14	1.508645
C13	H29	1.092178
C13	H30	1.091856
C13	C15	1.505529
C14	H33	1.090366
C14	H32	1.090391
C14	H31	1.089444
C15	H34	1.090125
C15	H35	1.089975
C15	H36	1.089940

Solvation input


CPCM Dielectric	-0.02164559Eh
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	-2042.18831102	Eh
Nuclear Repulsion	1740.11614111	Eh
Electronic Energy	-3782.30445212	Eh
One Electron Energy	-6275.22637669	Eh
Two Electron Energy	2492.92192457	Eh
Potential Energy	-4079.15593372	Eh
Kinetic Energy	2036.96762270	Eh
Virial Ratio	2.00256297
Dispersion correction	-0.019956083	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.55653	-19.77097	1.78556
y	-3.57753	2.36757	-1.20996
z	14.86142	-13.47400	1.38742
μ [Debye]			6.51869

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18831102	Eh
Final Single Point Energy	-2042.2082671
CPCM Dielectric	-0.02164559	Eh
Nuclear Repulsion	1740.11614111	Eh
Dispersion correction	-0.019956083	Eh

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