Terbufos_CONF556_water

Title:	Terbufos_CONF556_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390892
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_CONF556_water
S	1.605422	-1.552489	-0.100141
S	-0.174570	-0.028194	1.715527
S	-0.179617	1.826129	-1.163233
P	-1.231006	0.908118	0.165358
O	-2.279638	-0.162192	-0.403794
O	-2.191462	1.793642	1.086115
C	3.315820	-1.403682	-0.772297
C	4.337871	-1.609465	0.337067
C	3.415148	-2.528205	-1.797148
C	3.518045	-0.058961	-1.455882
C	1.496632	-0.147010	1.028698
C	-1.908742	-1.176302	-1.362622
C	-3.273136	2.549518	0.489815
C	-2.034770	-2.543981	-0.741122
C	-3.624315	3.683929	1.414775
H	5.347782	-1.575446	-0.078970
H	4.276357	-0.832081	1.099554
H	4.208471	-2.575320	0.824637
H	2.699256	-2.397398	-2.610329
H	3.246384	-3.507271	-1.346230
H	4.416214	-2.532882	-2.233215
H	2.760755	0.120554	-2.217661
H	3.494283	0.771226	-0.750430
H	4.497351	-0.039378	-1.939303
H	2.147605	-0.272222	1.894254
H	1.744621	0.793474	0.537984
H	-2.586527	-1.063718	-2.208310
H	-0.893523	-1.004893	-1.725793
H	-2.964548	2.930506	-0.486189
H	-4.123857	1.883493	0.343229
H	-1.355163	-2.667358	0.101751
H	-3.051820	-2.739377	-0.401211
H	-1.781773	-3.298098	-1.486753
H	-4.460206	4.239667	0.990012
H	-3.929301	3.322911	2.397073
H	-2.790017	4.374169	1.536857

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	1.843746
S1	C11	1.805958
S2	C11	1.810737
S2	P4	2.096607
S3	P4	1.926997
P4	O6	1.598256
P4	O5	1.602850
O5	C12	1.444069
O6	C13	1.448082
C7	C10	1.521991
C7	C9	1.524709
C7	C8	1.522374
C8	H16	1.092778
C8	H18	1.089653
C8	H17	1.090640
C9	H21	1.091929
C9	H19	1.091272
C9	H20	1.091045
C10	H24	1.092300
C10	H23	1.089696
C10	H22	1.089046
C11	H26	1.089408
C11	H25	1.090244
C12	C14	1.507545
C12	H27	1.089613
C12	H28	1.091762
C13	H29	1.092228
C13	H30	1.090322
C13	C15	1.505246
C14	H31	1.089735
C14	H32	1.090004
C14	H33	1.090259
C15	H34	1.089946
C15	H36	1.089674
C15	H35	1.090073

Solvation input


CPCM Dielectric	-0.01836411Eh
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	-2042.18615500	Eh
Nuclear Repulsion	1700.20754377	Eh
Electronic Energy	-3742.39369877	Eh
One Electron Energy	-6196.09439172	Eh
Two Electron Energy	2453.70069295	Eh
Potential Energy	-4079.15188459	Eh
Kinetic Energy	2036.96572959	Eh
Virial Ratio	2.00256284
Dispersion correction	-0.017371569	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.93916	-10.61801	0.32115
y	-7.60258	7.14700	-0.45558
z	-6.67446	6.43277	-0.24169
μ [Debye]			1.54425

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.186155	Eh
Final Single Point Energy	-2042.20352657
CPCM Dielectric	-0.01836411	Eh
Nuclear Repulsion	1700.20754377	Eh
Dispersion correction	-0.017371569	Eh

Report data

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