Terbufos_CONF225_gas

Title:	Terbufos_CONF225_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391805
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_CONF225_gas
S	2.087379	0.124769	-0.989947
S	0.069199	-1.638800	0.577322
S	-1.607747	0.128220	-1.818962
P	-1.291943	-0.145130	0.060655
O	-2.487307	-0.716674	0.954573
O	-0.872694	1.174163	0.872831
C	3.476877	0.076600	0.214674
C	4.167707	1.423650	0.004237
C	2.982778	-0.034481	1.650973
C	4.440182	-1.055229	-0.120166
C	1.241010	-1.450020	-0.808632
C	-3.781138	-0.098622	0.921591
C	-0.492059	2.408055	0.255677
C	-4.745724	-0.936543	0.115986
C	-1.676962	3.337605	0.133208
H	5.031742	1.501081	0.666869
H	4.521563	1.541245	-1.020738
H	3.499666	2.255412	0.231217
H	3.825585	0.077176	2.338021
H	2.517583	-0.997599	1.854384
H	2.248581	0.736666	1.881545
H	4.802114	-0.980271	-1.145310
H	5.303628	-1.021318	0.548503
H	3.982092	-2.037133	0.006778
H	0.692728	-1.600180	-1.738610
H	1.944868	-2.275766	-0.703001
H	-4.101455	-0.013191	1.960488
H	-3.723254	0.914660	0.514163
H	0.276984	2.832021	0.902093
H	-0.040864	2.223270	-0.719695
H	-4.817155	-1.948139	0.514992
H	-5.739939	-0.489129	0.151049
H	-4.433831	-0.994352	-0.926496
H	-2.415318	2.936254	-0.561214
H	-2.154636	3.507812	1.098227
H	-1.349713	4.303266	-0.253751

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	1.839602
S1	C11	1.796991
S2	P4	2.085834
S2	C11	1.824732
S3	P4	1.925464
P4	O5	1.598326
P4	O6	1.604972
O5	C12	1.434251
O6	C13	1.431171
C7	C9	1.522967
C7	C8	1.528422
C7	C10	1.523519
C8	H18	1.090700
C8	H17	1.090695
C8	H16	1.091620
C9	H19	1.093081
C9	H21	1.089439
C9	H20	1.088751
C10	H24	1.090916
C10	H23	1.092615
C10	H22	1.089740
C11	H26	1.090152
C11	H25	1.089963
C12	H27	1.090508
C12	C14	1.510476
C12	H28	1.093658
C13	H29	1.090426
C13	H30	1.090446
C13	C15	1.510979
C14	H31	1.089787
C14	H33	1.089673
C14	H32	1.090813
C15	H36	1.090564
C15	H34	1.090172
C15	H35	1.090140

Total SCF energy

	Value	Units
Total Energy	-2042.17918225	Eh
Nuclear Repulsion	1730.19885202	Eh
Electronic Energy	-3772.37803427	Eh
One Electron Energy	-6255.43461439	Eh
Two Electron Energy	2483.05658012	Eh
Potential Energy	-4079.19226385	Eh
Kinetic Energy	2037.01308160	Eh
Virial Ratio	2.00253612
Dispersion correction	-0.018316328	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.27237	-9.84581	0.42656
y	9.15296	-8.71548	0.43748
z	5.70349	-4.97073	0.73276
μ [Debye]			2.42510

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17918225	Eh
Final Single Point Energy	-2042.19749858
Nuclear Repulsion	1730.19885202	Eh
Dispersion correction	-0.018316328	Eh

Report data

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