Terbufos_CONF408_gas

Title:	Terbufos_CONF408_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391674
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_CONF408_gas
S	2.919542	0.755675	0.342156
S	0.060693	0.552816	1.262961
S	-1.112692	-1.692599	-1.035698
P	-1.533618	-0.307890	0.226827
O	-2.400804	-0.711136	1.517319
O	-2.337842	0.883763	-0.485324
C	3.345822	-1.016399	0.056820
C	3.235863	-1.359867	-1.423472
C	4.801600	-1.104576	0.511269
C	2.477991	-1.947813	0.891326
C	1.196847	0.874002	-0.143710
C	-3.220873	-1.887161	1.546835
C	-2.775492	2.045542	0.232307
C	-4.487617	-1.727319	0.737494
C	-2.094480	3.278001	-0.312726
H	3.848020	-0.697286	-2.034916
H	3.573866	-2.385635	-1.590087
H	2.206724	-1.308455	-1.781076
H	5.446212	-0.434148	-0.058869
H	5.167228	-2.122341	0.363694
H	4.907009	-0.862897	1.569409
H	2.842603	-2.972865	0.785747
H	2.507559	-1.682934	1.947572
H	1.437209	-1.941460	0.568313
H	1.032562	1.887006	-0.505564
H	0.965503	0.181976	-0.954402
H	-2.641982	-2.742974	1.192205
H	-3.446298	-2.043583	2.601262
H	-3.856887	2.104371	0.100380
H	-2.582901	1.950146	1.303645
H	-5.055801	-0.853160	1.054279
H	-4.272050	-1.638870	-0.326981
H	-5.120181	-2.604529	0.875149
H	-2.260039	3.383874	-1.384001
H	-2.491433	4.165801	0.180248
H	-1.021153	3.248286	-0.126571

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	1.844825
S1	C11	1.793807
S2	C11	1.836499
S2	P4	2.087155
S3	P4	1.920564
P4	O6	1.604360
P4	O5	1.606234
O5	C12	1.434022
O6	C13	1.433967
C7	C9	1.527609
C7	C8	1.523590
C7	C10	1.522190
C8	H17	1.092798
C8	H18	1.090711
C8	H16	1.089777
C9	H19	1.090897
C9	H21	1.090495
C9	H20	1.091470
C10	H24	1.089773
C10	H23	1.089353
C10	H22	1.093078
C11	H25	1.088166
C11	H26	1.090707
C12	H27	1.092380
C12	H28	1.089541
C12	C14	1.511695
C13	H29	1.091000
C13	H30	1.092683
C13	C15	1.509899
C14	H31	1.089651
C14	H32	1.089679
C14	H33	1.090222
C15	H36	1.089756
C15	H34	1.089151
C15	H35	1.090314

Total SCF energy

	Value	Units
Total Energy	-2042.17991784	Eh
Nuclear Repulsion	1702.50007371	Eh
Electronic Energy	-3744.67999155	Eh
One Electron Energy	-6199.77428295	Eh
Two Electron Energy	2455.09429141	Eh
Potential Energy	-4079.17570745	Eh
Kinetic Energy	2036.99578961	Eh
Virial Ratio	2.00254499
Dispersion correction	-0.018243971	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.46917	-5.20068	-0.73151
y	-2.67925	2.95006	0.27081
z	-1.25964	1.66988	0.41025
μ [Debye]			2.24017

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17991784	Eh
Final Single Point Energy	-2042.19816181
Nuclear Repulsion	1702.50007371	Eh
Dispersion correction	-0.018243971	Eh

Report data

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