Terbufos_CONF75_water

Title:	Terbufos_CONF75_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390837
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_CONF75_water
S	1.887109	-0.917621	-0.901339
S	0.345274	0.917162	1.047372
S	-1.431666	0.225478	-1.762837
P	-1.514544	0.669136	0.110616
O	-2.323327	-0.329465	1.061583
O	-2.331604	1.982115	0.530637
C	3.307337	-1.438833	0.152185
C	4.557321	-0.649996	-0.213048
C	2.990399	-1.290142	1.632807
C	3.499337	-2.912248	-0.194898
C	1.524887	0.746479	-0.341442
C	-2.373787	-1.751820	0.828709
C	-1.917606	3.288818	0.082075
C	-1.092608	-2.456553	1.200720
C	-2.666299	3.714857	-1.156036
H	4.441985	0.417764	-0.020795
H	5.401987	-0.995432	0.388157
H	4.817761	-0.779192	-1.263788
H	2.074933	-1.815068	1.906751
H	2.887711	-0.245961	1.930755
H	3.809796	-1.710577	2.220995
H	3.700860	-3.057799	-1.257711
H	4.353192	-3.307512	0.358747
H	2.624817	-3.507405	0.071660
H	2.428497	1.253623	-0.002020
H	1.142957	1.309780	-1.190172
H	-3.201565	-2.099814	1.444241
H	-2.633432	-1.936945	-0.215490
H	-2.126733	3.958940	0.914673
H	-0.837583	3.309058	-0.087041
H	-1.247838	-3.531733	1.102548
H	-0.264389	-2.179541	0.547700
H	-0.805991	-2.253210	2.232519
H	-2.429520	3.081762	-2.009838
H	-3.744550	3.701974	-0.997369
H	-2.378575	4.736786	-1.405247

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	1.792740
S1	C7	1.843535
S2	C11	1.830143
S2	P4	2.097129
S3	P4	1.927051
P4	O6	1.602473
P4	O5	1.598647
O5	C12	1.442176
O6	C13	1.442246
C7	C10	1.525871
C7	C9	1.521447
C7	C8	1.522537
C8	H17	1.092810
C8	H16	1.091043
C8	H18	1.090218
C9	H21	1.092768
C9	H19	1.090262
C9	H20	1.090702
C10	H23	1.091707
C10	H22	1.091498
C10	H24	1.090894
C11	H26	1.087898
C11	H25	1.090373
C12	H28	1.091805
C12	C14	1.508794
C12	H27	1.088667
C13	H30	1.093371
C13	H29	1.089044
C13	C15	1.508300
C14	H33	1.090003
C14	H31	1.090755
C14	H32	1.090467
C15	H34	1.088968
C15	H35	1.089939
C15	H36	1.090518

Solvation input


CPCM Dielectric	-0.02078983Eh
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	-2042.18471857	Eh
Nuclear Repulsion	1720.72772708	Eh
Electronic Energy	-3762.91244564	Eh
One Electron Energy	-6237.02977868	Eh
Two Electron Energy	2474.11733303	Eh
Potential Energy	-4079.16066991	Eh
Kinetic Energy	2036.97595134	Eh
Virial Ratio	2.00255711
Dispersion correction	-0.018118342	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.09056	-15.60966	1.48091
y	-6.89930	7.21446	0.31516
z	3.98241	-2.99666	0.98575
μ [Debye]			4.59222

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18471857	Eh
Final Single Point Energy	-2042.20283691
CPCM Dielectric	-0.02078983	Eh
Nuclear Repulsion	1720.72772708	Eh
Dispersion correction	-0.018118342	Eh

Report data

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