Terbufos_CONF243_water

Title:	Terbufos_CONF243_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391085
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_CONF243_water
S	1.813495	-1.202885	-1.044578
S	0.909927	1.583514	-0.007560
S	-1.683395	0.302578	-1.816050
P	-1.008480	0.769738	-0.070046
O	-1.041922	-0.413381	1.011645
O	-1.710716	1.975899	0.712219
C	3.029870	-1.464895	0.323074
C	2.351815	-1.337579	1.681552
C	3.504735	-2.901367	0.116144
C	4.204167	-0.506504	0.212957
C	1.720894	0.571600	-1.293211
C	-1.387869	-1.778753	0.704796
C	-3.117532	1.911581	1.044464
C	-2.868997	-2.020082	0.855983
C	-3.924018	2.776288	0.110055
H	1.964785	-0.333719	1.849973
H	1.526854	-2.043659	1.781886
H	3.073473	-1.554641	2.472950
H	2.674972	-3.611055	0.129467
H	4.184050	-3.179456	0.924362
H	4.038033	-3.018803	-0.827631
H	3.918520	0.525067	0.422294
H	4.961847	-0.782706	0.949211
H	4.668711	-0.542731	-0.772750
H	2.706530	1.016550	-1.422583
H	1.179027	0.710559	-2.229075
H	-1.046256	-2.032530	-0.298444
H	-0.818709	-2.382360	1.410373
H	-3.475511	0.880030	1.026144
H	-3.193693	2.263112	2.072449
H	-3.075542	-3.077686	0.687567
H	-3.218320	-1.767233	1.857017
H	-3.444221	-1.447965	0.128082
H	-3.882594	2.404413	-0.912498
H	-4.965610	2.769759	0.429501
H	-3.576922	3.809358	0.121843

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	C11	1.794210
S1	C7	1.848970
S2	C11	1.826071
S2	P4	2.084807
S3	P4	1.929321
P4	O6	1.599968
P4	O5	1.603416
O5	C12	1.441553
O6	C13	1.446947
C7	C9	1.527013
C7	C8	1.523624
C7	C10	1.519741
C8	H18	1.092802
C8	H17	1.090494
C8	H16	1.088987
C9	H20	1.091796
C9	H21	1.090371
C9	H19	1.091944
C10	H22	1.090667
C10	H23	1.091987
C10	H24	1.090290
C11	H25	1.089126
C11	H26	1.090308
C12	C14	1.508256
C12	H28	1.089093
C12	H27	1.089767
C13	H30	1.089095
C13	H29	1.092054
C13	C15	1.507069
C14	H32	1.089967
C14	H33	1.089973
C14	H31	1.090665
C15	H34	1.088863
C15	H35	1.089496
C15	H36	1.089884

Solvation input


CPCM Dielectric	-0.01929013Eh
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	-2042.18531177	Eh
Nuclear Repulsion	1738.09260376	Eh
Electronic Energy	-3780.27791553	Eh
One Electron Energy	-6271.80348530	Eh
Two Electron Energy	2491.52556977	Eh
Potential Energy	-4079.16526472	Eh
Kinetic Energy	2036.97995295	Eh
Virial Ratio	2.00255543
Dispersion correction	-0.019002337	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.47778	-4.14148	0.33630
y	-11.51918	10.82139	-0.69780
z	10.11653	-8.73951	1.37702
μ [Debye]			4.01589

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18531177	Eh
Final Single Point Energy	-2042.20431411
CPCM Dielectric	-0.01929013	Eh
Nuclear Repulsion	1738.09260376	Eh
Dispersion correction	-0.019002337	Eh

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