Terbufos_CONF523_water

Title:	Terbufos_CONF523_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390910
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_CONF523_water
S	1.509946	-1.530481	0.065707
S	-0.181542	0.142423	1.866934
S	0.055190	2.063906	-0.972371
P	-1.060445	0.980101	0.155408
O	-1.736554	-0.206321	-0.676534
O	-2.256240	1.720165	0.927413
C	3.214884	-1.447041	-0.636851
C	3.419659	-0.154169	-1.413248
C	4.255362	-1.589841	0.464024
C	3.283355	-2.640674	-1.584407
C	1.496843	-0.168258	1.253736
C	-2.687407	-1.122692	-0.090456
C	-3.007325	2.789503	0.312665
C	-2.169822	-2.534548	-0.185883
C	-3.805985	2.350129	-0.890953
H	3.379262	0.725260	-0.769572
H	4.405541	-0.163689	-1.885198
H	2.671392	-0.034276	-2.196515
H	5.254435	-1.630900	0.023241
H	4.105045	-2.502892	1.040294
H	4.241093	-0.744639	1.153692
H	2.544033	-2.566396	-2.383449
H	4.270329	-2.679027	-2.049328
H	3.126958	-3.584482	-1.059875
H	2.074047	-0.406271	2.147639
H	1.889554	0.750679	0.819689
H	-2.900828	-0.861600	0.948113
H	-3.615033	-1.002538	-0.650378
H	-3.664830	3.148376	1.102090
H	-2.321543	3.597929	0.052037
H	-1.276553	-2.673852	0.422169
H	-2.936434	-3.219756	0.176270
H	-1.936515	-2.807338	-1.215044
H	-4.458032	1.508405	-0.657547
H	-4.435867	3.180759	-1.210653
H	-3.170446	2.081314	-1.734860

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	1.845905
S1	C11	1.807550
S2	P4	2.098451
S2	C11	1.813701
S3	P4	1.921239
P4	O6	1.604248
P4	O5	1.599015
O5	C12	1.444765
O6	C13	1.444136
C7	C8	1.521921
C7	C10	1.525552
C7	C9	1.521484
C8	H17	1.093065
C8	H16	1.090571
C8	H18	1.089856
C9	H19	1.092759
C9	H20	1.090112
C9	H21	1.090968
C10	H23	1.091669
C10	H22	1.091138
C10	H24	1.091040
C11	H26	1.089525
C11	H25	1.090356
C12	H27	1.091945
C12	H28	1.090156
C12	C14	1.506764
C13	H30	1.091685
C13	H29	1.088253
C13	C15	1.509836
C14	H33	1.089963
C14	H31	1.089524
C14	H32	1.090119
C15	H36	1.090115
C15	H35	1.090369
C15	H34	1.090020

Solvation input


CPCM Dielectric	-0.02165082Eh
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	-2042.18602681	Eh
Nuclear Repulsion	1721.44867320	Eh
Electronic Energy	-3763.63470001	Eh
One Electron Energy	-6238.82801103	Eh
Two Electron Energy	2475.19331103	Eh
Potential Energy	-4079.14425066	Eh
Kinetic Energy	2036.95822385	Eh
Virial Ratio	2.00256648
Dispersion correction	-0.018235051	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.45274	-7.90832	-0.45558
y	-10.92819	10.39865	-0.52954
z	-7.49187	8.03312	0.54125
μ [Debye]			2.24617

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18602681	Eh
Final Single Point Energy	-2042.20426186
CPCM Dielectric	-0.02165082	Eh
Nuclear Repulsion	1721.4486732	Eh
Dispersion correction	-0.018235051	Eh

Report data

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