Terbufos_CONF670_water

Title:	Terbufos_CONF670_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390843
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_CONF670_water
S	2.787289	-1.687091	0.363824
S	0.195814	-1.134297	-1.104009
S	-2.457475	0.612957	-1.997511
P	-1.407381	0.022272	-0.492813
O	-2.105745	-0.917199	0.596013
O	-0.829923	1.178204	0.459886
C	3.398911	0.042083	0.585169
C	3.052036	0.910556	-0.615422
C	2.859938	0.651630	1.870169
C	4.912128	-0.129766	0.684952
C	1.002982	-1.576333	0.494039
C	-3.320291	-0.484474	1.258107
C	-0.489941	2.491821	-0.028298
C	-4.505197	-1.247594	0.725166
C	-1.572252	3.478027	0.330677
H	3.434466	0.482372	-1.542099
H	1.977450	1.044162	-0.726724
H	3.497342	1.900757	-0.490861
H	1.783173	0.821043	1.831746
H	3.327185	1.625710	2.032775
H	3.077882	0.026243	2.736202
H	5.197279	-0.728408	1.551187
H	5.328993	-0.598160	-0.208300
H	5.379018	0.851374	0.789531
H	0.646855	-2.563696	0.782180
H	0.706681	-0.878598	1.274072
H	-3.166543	-0.678680	2.318644
H	-3.466082	0.591685	1.139661
H	0.455573	2.751209	0.447066
H	-0.323781	2.467696	-1.106848
H	-4.674844	-1.033126	-0.329637
H	-4.377212	-2.322992	0.848190
H	-5.397958	-0.952273	1.277049
H	-1.740007	3.510566	1.407292
H	-1.272523	4.475789	0.009064
H	-2.512696	3.233978	-0.163073

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	1.847463
S1	C11	1.792477
S2	P4	2.069166
S2	C11	1.844091
S3	P4	1.927621
P4	O5	1.598706
P4	O6	1.605388
O5	C12	1.449393
O6	C13	1.442048
C7	C8	1.521837
C7	C9	1.520942
C7	C10	1.526209
C8	H16	1.090103
C8	H17	1.088565
C8	H18	1.092845
C9	H20	1.092517
C9	H19	1.090688
C9	H21	1.090239
C10	H23	1.091361
C10	H22	1.090892
C10	H24	1.091585
C11	H25	1.088456
C11	H26	1.087695
C12	H28	1.092430
C12	C14	1.506778
C12	H27	1.089079
C13	H29	1.089610
C13	H30	1.091541
C13	C15	1.507602
C14	H33	1.090326
C14	H32	1.089952
C14	H31	1.089672
C15	H35	1.090322
C15	H34	1.090092
C15	H36	1.089855

Solvation input


CPCM Dielectric	-0.02121514Eh
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	-2042.18770492	Eh
Nuclear Repulsion	1702.35682690	Eh
Electronic Energy	-3744.54453182	Eh
One Electron Energy	-6199.41966230	Eh
Two Electron Energy	2454.87513048	Eh
Potential Energy	-4079.14461875	Eh
Kinetic Energy	2036.95691383	Eh
Virial Ratio	2.00256794
Dispersion correction	-0.018846173	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.69897	-8.18358	0.51539
y	13.34525	-11.95287	1.39238
z	14.10311	-11.82789	2.27522
μ [Debye]			6.90554

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18770492	Eh
Final Single Point Energy	-2042.20655109
CPCM Dielectric	-0.02121514	Eh
Nuclear Repulsion	1702.3568269	Eh
Dispersion correction	-0.018846173	Eh

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