Terbufos_CONF554_water

Title:	Terbufos_CONF554_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390894
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_CONF554_water
S	1.669097	-1.304766	0.607825
S	0.197626	1.044070	1.606664
S	-0.686631	1.190788	-1.693044
P	-1.223100	0.745337	0.104756
O	-1.744851	-0.737446	0.362458
O	-2.445725	1.590098	0.706750
C	3.020734	-1.661368	-0.590894
C	4.370536	-1.298273	0.009502
C	2.916852	-3.168241	-0.809421
C	2.795617	-0.930933	-1.907475
C	1.709046	0.494306	0.770259
C	-2.454793	-1.488262	-0.647957
C	-2.493129	3.028729	0.612814
C	-1.553333	-2.515934	-1.283315
C	-3.926216	3.452382	0.422888
H	4.546187	-1.828900	0.945468
H	5.172095	-1.563757	-0.683801
H	4.451052	-0.227832	0.205674
H	1.955239	-3.444035	-1.246564
H	3.041190	-3.724889	0.121192
H	3.700915	-3.492876	-1.495825
H	2.922967	0.147433	-1.808953
H	3.526286	-1.274315	-2.643521
H	1.798387	-1.119960	-2.304956
H	2.530783	0.836784	1.399684
H	1.777955	0.992575	-0.196549
H	-3.287132	-1.960852	-0.127719
H	-2.873490	-0.818189	-1.400573
H	-2.076638	3.444253	1.531474
H	-1.877787	3.370256	-0.222101
H	-2.136326	-3.108519	-1.989010
H	-0.734850	-2.046982	-1.828155
H	-1.133321	-3.193411	-0.540771
H	-4.556981	3.117693	1.246520
H	-3.975554	4.540485	0.386362
H	-4.334440	3.065632	-0.510794

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	1.841471
S1	C11	1.806832
S2	C11	1.812789
S2	P4	2.088883
S3	P4	1.928292
P4	O5	1.592884
P4	O6	1.603381
O5	C12	1.445227
O6	C13	1.442474
C7	C8	1.521275
C7	C9	1.526176
C7	C10	1.522366
C8	H18	1.091243
C8	H16	1.090161
C8	H17	1.092542
C9	H21	1.091464
C9	H19	1.091722
C9	H20	1.091493
C10	H22	1.090320
C10	H24	1.090041
C10	H23	1.092498
C11	H26	1.089834
C11	H25	1.090284
C12	H27	1.089393
C12	C14	1.507455
C12	H28	1.091208
C13	H29	1.090899
C13	C15	1.506417
C13	H30	1.091957
C14	H32	1.089349
C14	H31	1.090433
C14	H33	1.089384
C15	H35	1.089833
C15	H36	1.089947
C15	H34	1.090069

Solvation input


CPCM Dielectric	-0.01909174Eh
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	-2042.18614111	Eh
Nuclear Repulsion	1716.38517240	Eh
Electronic Energy	-3758.57131351	Eh
One Electron Energy	-6228.59203586	Eh
Two Electron Energy	2470.02072235	Eh
Potential Energy	-4079.16519324	Eh
Kinetic Energy	2036.97905213	Eh
Virial Ratio	2.00255628
Dispersion correction	-0.017951221	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.29650	-8.85225	0.44425
y	-9.04846	9.18771	0.13925
z	-9.57068	9.26739	-0.30329
μ [Debye]			1.41232

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18614111	Eh
Final Single Point Energy	-2042.20409233
CPCM Dielectric	-0.01909174	Eh
Nuclear Repulsion	1716.3851724	Eh
Dispersion correction	-0.017951221	Eh

Report data

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