Terbufos_CONF565_water

Title:	Terbufos_CONF565_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390887
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_CONF565_water
S	2.059860	0.079391	0.892231
S	-0.269427	-1.728775	1.081914
S	-0.776790	-0.320995	-1.998086
P	-1.271696	-0.352226	-0.134477
O	-2.734410	-0.895577	0.224805
O	-1.229497	1.055674	0.623145
C	3.570672	0.235273	-0.151140
C	3.217539	0.179759	-1.629765
C	4.124736	1.611803	0.201136
C	4.574366	-0.849714	0.210827
C	1.414555	-1.546464	0.439605
C	-3.905064	-0.184702	-0.238318
C	-0.691261	2.276823	0.087007
C	-5.095294	-1.097245	-0.104874
C	-1.811168	3.213928	-0.286317
H	2.836026	-0.796730	-1.927677
H	2.471233	0.929096	-1.891398
H	4.114039	0.368695	-2.225326
H	5.036204	1.794907	-0.371504
H	4.377336	1.690057	1.259454
H	3.416708	2.405671	-0.042063
H	4.188163	-1.848967	0.003821
H	5.485505	-0.724097	-0.379524
H	4.848990	-0.803576	1.265140
H	1.399479	-1.691581	-0.640074
H	1.985315	-2.357764	0.892837
H	-4.033737	0.716959	0.362408
H	-3.765312	0.114872	-1.279585
H	-0.063871	2.700124	0.869572
H	-0.053345	2.062240	-0.770888
H	-5.987252	-0.565988	-0.436560
H	-4.987486	-1.989015	-0.721928
H	-5.254487	-1.402833	0.929185
H	-1.388614	4.162286	-0.619420
H	-2.414784	2.811257	-1.100125
H	-2.462666	3.419919	0.563015

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	1.842682
S1	C11	1.806846
S2	P4	2.092615
S2	C11	1.811517
S3	P4	1.928457
P4	O5	1.601201
P4	O6	1.599361
O5	C12	1.445772
O6	C13	1.438175
C7	C9	1.525097
C7	C8	1.521222
C7	C10	1.521716
C8	H18	1.092750
C8	H17	1.089463
C8	H16	1.089878
C9	H20	1.090856
C9	H21	1.091181
C9	H19	1.091887
C10	H24	1.090469
C10	H22	1.091105
C10	H23	1.092917
C11	H26	1.090593
C11	H25	1.089492
C12	H28	1.092480
C12	C14	1.505719
C12	H27	1.091064
C13	H30	1.090397
C13	C15	1.507225
C13	H29	1.088673
C14	H33	1.089956
C14	H31	1.089880
C14	H32	1.089785
C15	H34	1.090363
C15	H35	1.090312
C15	H36	1.090067

Solvation input


CPCM Dielectric	-0.01963625Eh
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	-2042.18700729	Eh
Nuclear Repulsion	1713.18141269	Eh
Electronic Energy	-3755.36841998	Eh
One Electron Energy	-6221.97410390	Eh
Two Electron Energy	2466.60568392	Eh
Potential Energy	-4079.15986930	Eh
Kinetic Energy	2036.97286201	Eh
Virial Ratio	2.00255975
Dispersion correction	-0.017954451	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.90945	-9.42755	0.48190
y	11.62083	-10.66080	0.96002
z	-4.74190	4.58953	-0.15236
μ [Debye]			2.75769

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18700729	Eh
Final Single Point Energy	-2042.20496174
CPCM Dielectric	-0.01963625	Eh
Nuclear Repulsion	1713.18141269	Eh
Dispersion correction	-0.017954451	Eh

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