Terbufos_CONF41_water

Title:	Terbufos_CONF41_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390968
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_CONF41_water
S	2.009506	0.259958	-0.953557
S	-0.083476	-1.637045	0.315426
S	-1.665414	0.543425	-1.761107
P	-1.330788	0.014360	0.063998
O	-2.580925	-0.402371	0.974371
O	-0.712819	1.140583	1.016533
C	3.394787	0.003616	0.235404
C	2.895525	-0.485339	1.586705
C	4.416449	-0.964268	-0.344295
C	4.007166	1.394108	0.379664
C	1.146224	-1.312418	-1.002257
C	-3.339895	-1.622110	0.853834
C	-0.553152	2.516211	0.623941
C	-4.119534	-1.738786	-0.432727
C	-1.826746	3.298916	0.824538
H	3.727326	-0.491016	2.295507
H	2.113377	0.159499	1.987417
H	2.505259	-1.501672	1.539032
H	4.817990	-0.602212	-1.290850
H	3.993292	-1.956029	-0.511184
H	5.249947	-1.082685	0.352376
H	4.348588	1.792667	-0.577195
H	3.299613	2.102894	0.812944
H	4.873151	1.341045	1.042214
H	0.632245	-1.360892	-1.961039
H	1.836660	-2.155264	-0.958824
H	-2.675910	-2.479524	0.982734
H	-4.014736	-1.601982	1.707756
H	0.247757	2.897578	1.255910
H	-0.213419	2.568605	-0.410872
H	-4.766156	-2.613841	-0.360771
H	-4.752433	-0.867809	-0.600458
H	-3.474098	-1.871620	-1.299134
H	-2.625929	2.938228	0.176362
H	-2.168313	3.251867	1.858588
H	-1.647042	4.346118	0.579157

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	1.843460
S1	C11	1.794434
S2	P4	2.084740
S2	C11	1.831347
S3	P4	1.929480
P4	O6	1.599246
P4	O5	1.601651
O5	C12	1.441641
O6	C13	1.439435
C7	C10	1.526200
C7	C8	1.521300
C7	C9	1.522052
C8	H16	1.092852
C8	H17	1.090019
C8	H18	1.089731
C9	H20	1.091102
C9	H21	1.092745
C9	H19	1.090085
C10	H23	1.091211
C10	H22	1.091328
C10	H24	1.091658
C11	H26	1.090403
C11	H25	1.088939
C12	H27	1.092085
C12	H28	1.088576
C12	C14	1.508870
C13	H29	1.089165
C13	C15	1.508280
C13	H30	1.090413
C14	H33	1.088528
C14	H32	1.089631
C14	H31	1.090421
C15	H35	1.090019
C15	H36	1.090476
C15	H34	1.090377

Solvation input


CPCM Dielectric	-0.01974578Eh
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	-2042.18282557	Eh
Nuclear Repulsion	1737.67070951	Eh
Electronic Energy	-3779.85353507	Eh
One Electron Energy	-6271.24138067	Eh
Two Electron Energy	2491.38784560	Eh
Potential Energy	-4079.16396293	Eh
Kinetic Energy	2036.98113736	Eh
Virial Ratio	2.00255363
Dispersion correction	-0.018003204	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.86101	-10.95836	0.90265
y	2.56756	-3.32905	-0.76150
z	6.49168	-5.47794	1.01373
μ [Debye]			3.95601

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18282557	Eh
Final Single Point Energy	-2042.20082877
CPCM Dielectric	-0.01974578	Eh
Nuclear Repulsion	1737.67070951	Eh
Dispersion correction	-0.018003204	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License