Terbufos_CONF360_water

Title:	Terbufos_CONF360_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390993
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_CONF360_water
S	1.573865	-1.140482	0.726605
S	-0.000519	1.282973	1.422394
S	-0.725237	0.803450	-1.887182
P	-1.333849	0.666869	-0.064168
O	-1.769557	-0.779156	0.453815
O	-2.621133	1.538068	0.329363
C	3.101726	-1.528420	-0.227520
C	3.026503	-0.954789	-1.635425
C	4.330307	-1.011244	0.507294
C	3.121011	-3.052207	-0.287584
C	1.561669	0.666992	0.737615
C	-2.179549	-1.845483	-0.426591
C	-2.967845	2.766115	-0.342237
C	-1.949312	-3.155397	0.279442
C	-2.034851	3.906380	-0.017162
H	2.131087	-1.292215	-2.155832
H	3.031518	0.135028	-1.640000
H	3.896359	-1.281147	-2.209843
H	4.394480	-1.420858	1.515366
H	4.332889	0.077101	0.582061
H	5.235265	-1.301087	-0.032030
H	3.145013	-3.498538	0.707948
H	2.252603	-3.446093	-0.818049
H	4.014141	-3.383214	-0.821073
H	2.336488	1.077444	1.386109
H	1.690463	1.078327	-0.262984
H	-3.232522	-1.706683	-0.676179
H	-1.602720	-1.800703	-1.351277
H	-3.005273	2.587621	-1.418068
H	-3.978479	2.986074	-0.003719
H	-2.516636	-3.223427	1.207523
H	-2.273207	-3.969498	-0.368811
H	-0.892786	-3.302458	0.502132
H	-1.965782	4.079419	1.056413
H	-1.031737	3.741566	-0.409786
H	-2.423524	4.814921	-0.477811

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	1.807549
S1	C7	1.842609
S2	C11	1.813501
S2	P4	2.089789
S3	P4	1.926770
P4	O5	1.596601
P4	O6	1.603420
O5	C12	1.442311
O6	C13	1.441997
C7	C10	1.525092
C7	C9	1.522115
C7	C8	1.522139
C8	H18	1.092298
C8	H17	1.089838
C8	H16	1.089243
C9	H20	1.090913
C9	H19	1.090005
C9	H21	1.092625
C10	H24	1.091722
C10	H23	1.091179
C10	H22	1.091271
C11	H25	1.090578
C11	H26	1.089487
C12	H28	1.090771
C12	H27	1.091014
C12	C14	1.505778
C13	C15	1.508760
C13	H29	1.091180
C13	H30	1.088282
C14	H31	1.089871
C14	H33	1.089709
C14	H32	1.089908
C15	H34	1.089622
C15	H36	1.090280
C15	H35	1.089750

Solvation input


CPCM Dielectric	-0.01885584Eh
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	-2042.18522387	Eh
Nuclear Repulsion	1722.99892301	Eh
Electronic Energy	-3765.18414688	Eh
One Electron Energy	-6241.90501772	Eh
Two Electron Energy	2476.72087084	Eh
Potential Energy	-4079.16947526	Eh
Kinetic Energy	2036.98425140	Eh
Virial Ratio	2.00255327
Dispersion correction	-0.017579912	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.70827	-13.15942	0.54885
y	-9.32600	9.40258	0.07659
z	-5.03057	4.66511	-0.36546
μ [Debye]			1.68731

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18522387	Eh
Final Single Point Energy	-2042.20280378
CPCM Dielectric	-0.01885584	Eh
Nuclear Repulsion	1722.99892301	Eh
Dispersion correction	-0.017579912	Eh

Report data

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