Terbufos_CONF145_water

Title:	Terbufos_CONF145_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391158
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_CONF145_water
S	2.173491	0.389086	-1.051345
S	0.252027	-1.826877	-0.025210
S	-1.832767	0.062448	-1.954022
P	-1.270790	-0.408375	-0.169251
O	-2.302581	-1.210596	0.753299
O	-0.863473	0.820580	0.771533
C	3.313231	0.172684	0.388174
C	3.980054	-1.193394	0.367450
C	4.358553	1.268567	0.195290
C	2.572157	0.395607	1.700854
C	1.397117	-1.207252	-1.302866
C	-3.732783	-1.060598	0.616804
C	-0.615154	2.170081	0.330021
C	-4.229943	0.297680	1.044653
C	-1.527823	3.121362	1.061888
H	4.470208	-1.393499	-0.586171
H	4.742259	-1.230755	1.148977
H	3.277052	-2.002243	0.570295
H	3.903231	2.259702	0.144295
H	4.942467	1.114807	-0.712615
H	5.046211	1.269002	1.043442
H	1.788084	-0.343309	1.856699
H	3.274877	0.319935	2.534555
H	2.120172	1.387282	1.738543
H	0.852409	-1.129082	-2.244657
H	2.134714	-2.000132	-1.425968
H	-4.016678	-1.274180	-0.415203
H	-4.149387	-1.842814	1.248455
H	0.431503	2.386159	0.538700
H	-0.760624	2.242588	-0.748424
H	-5.320461	0.289289	1.036932
H	-3.904504	0.547450	2.054264
H	-3.905174	1.084803	0.364416
H	-1.285290	4.141641	0.762760
H	-2.575821	2.943596	0.820768
H	-1.401073	3.053784	2.142657

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	1.848797
S1	C11	1.792851
S2	P4	2.086113
S2	C11	1.824163
S3	P4	1.929482
P4	O5	1.599766
P4	O6	1.600410
O5	C12	1.444510
O6	C13	1.441440
C7	C9	1.526716
C7	C10	1.523816
C7	C8	1.520280
C8	H18	1.090685
C8	H17	1.092308
C8	H16	1.090727
C9	H21	1.091895
C9	H20	1.090362
C9	H19	1.091910
C10	H23	1.092977
C10	H24	1.090472
C10	H22	1.088602
C11	H26	1.089891
C11	H25	1.090774
C12	H28	1.088303
C12	C14	1.508357
C12	H27	1.091445
C13	H29	1.088911
C13	H30	1.090625
C13	C15	1.507823
C14	H32	1.089775
C14	H31	1.090578
C14	H33	1.089844
C15	H36	1.090272
C15	H35	1.089972
C15	H34	1.090536

Solvation input


CPCM Dielectric	-0.01837543Eh
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	-2042.18448250	Eh
Nuclear Repulsion	1739.38431130	Eh
Electronic Energy	-3781.56879380	Eh
One Electron Energy	-6274.35516176	Eh
Two Electron Energy	2492.78636796	Eh
Potential Energy	-4079.16577415	Eh
Kinetic Energy	2036.98129165	Eh
Virial Ratio	2.00255436
Dispersion correction	-0.019231032	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.81469	-9.27885	0.53584
y	11.71581	-11.28645	0.42936
z	12.25602	-11.13124	1.12477
μ [Debye]			3.34957

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.1844825	Eh
Final Single Point Energy	-2042.20371353
CPCM Dielectric	-0.01837543	Eh
Nuclear Repulsion	1739.3843113	Eh
Dispersion correction	-0.019231032	Eh

Report data

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