Terbufos_CONF512_water

Title:	Terbufos_CONF512_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390919
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_CONF512_water
S	1.729816	-1.404725	0.427541
S	0.338462	0.753944	1.894443
S	-0.534557	1.445457	-1.345841
P	-1.081975	0.729375	0.358322
O	-1.688758	-0.751447	0.315435
O	-2.184554	1.530124	1.194860
C	3.112944	-1.537201	-0.783524
C	4.443566	-1.270704	-0.093920
C	3.043928	-2.982040	-1.267090
C	2.905898	-0.587551	-1.954540
C	1.828295	0.318752	0.961863
C	-1.662220	-1.614486	-0.837936
C	-3.526722	1.716594	0.685976
C	-2.950483	-1.515170	-1.614763
C	-3.687904	3.074644	0.050597
H	4.610333	-1.963900	0.730852
H	5.262218	-1.392563	-0.807468
H	4.505145	-0.254503	0.298516
H	2.093577	-3.197852	-1.758682
H	3.175790	-3.692242	-0.449235
H	3.839941	-3.159699	-1.992927
H	2.956273	0.459729	-1.654522
H	3.692345	-0.746758	-2.696347
H	1.943236	-0.753047	-2.438485
H	2.656410	0.489681	1.650486
H	1.930985	1.001003	0.118433
H	-0.802970	-1.374702	-1.464643
H	-1.515080	-2.619519	-0.444723
H	-3.786297	0.923186	-0.018287
H	-4.179411	1.609668	1.551416
H	-3.085734	-0.520607	-2.040904
H	-2.926760	-2.231204	-2.437166
H	-3.814795	-1.751441	-0.993446
H	-3.077053	3.174869	-0.845799
H	-4.731277	3.207147	-0.237175
H	-3.429349	3.875802	0.742748

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	1.843169
S1	C11	1.807089
S2	C11	1.810718
S2	P4	2.092346
S3	P4	1.927852
P4	O5	1.600893
P4	O6	1.598961
O5	C12	1.440766
O6	C13	1.447463
C7	C8	1.522212
C7	C9	1.525175
C7	C10	1.521835
C8	H18	1.091083
C8	H16	1.090221
C8	H17	1.092791
C9	H21	1.091805
C9	H19	1.091515
C9	H20	1.091174
C10	H22	1.090570
C10	H24	1.090096
C10	H23	1.092760
C11	H26	1.089672
C11	H25	1.090501
C12	H28	1.089201
C12	H27	1.090215
C12	C14	1.507629
C13	H29	1.092182
C13	H30	1.089230
C13	C15	1.507974
C14	H33	1.090364
C14	H32	1.090694
C14	H31	1.090433
C15	H34	1.089362
C15	H35	1.090411
C15	H36	1.089852

Solvation input


CPCM Dielectric	-0.01954824Eh
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	-2042.18569230	Eh
Nuclear Repulsion	1721.90546153	Eh
Electronic Energy	-3764.09115383	Eh
One Electron Energy	-6239.45858637	Eh
Two Electron Energy	2475.36743254	Eh
Potential Energy	-4079.15323536	Eh
Kinetic Energy	2036.96754306	Eh
Virial Ratio	2.00256172
Dispersion correction	-0.018323247	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.77743	-5.73124	0.04619
y	-8.94592	8.20117	-0.74476
z	-14.11647	13.38793	-0.72854
μ [Debye]			2.65076

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.1856923	Eh
Final Single Point Energy	-2042.20401555
CPCM Dielectric	-0.01954824	Eh
Nuclear Repulsion	1721.90546153	Eh
Dispersion correction	-0.018323247	Eh

Report data

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