Terbufos_CONF222_gas

Title:	Terbufos_CONF222_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391808
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_CONF222_gas
S	2.087831	0.118060	-0.990241
S	0.068121	-1.639576	0.580192
S	-1.612453	0.120245	-1.817570
P	-1.291194	-0.144904	0.062195
O	-2.485066	-0.708963	0.962759
O	-0.865303	1.177212	0.866075
C	3.470589	0.075908	0.222367
C	4.167368	1.418319	0.002049
C	2.969151	-0.018951	1.657390
C	4.431530	-1.062477	-0.096293
C	1.240876	-1.455864	-0.805402
C	-3.781681	-0.097664	0.918609
C	-0.485822	2.407741	0.241499
C	-4.742138	-0.955378	0.129198
C	-1.669849	3.338731	0.121880
H	5.026884	1.499811	0.670052
H	4.528794	1.523550	-1.021694
H	3.500636	2.254915	0.215332
H	2.500890	-0.978990	1.868503
H	2.235273	0.756067	1.876283
H	3.808760	0.098295	2.347451
H	3.969359	-2.041441	0.038135
H	4.798677	-0.998847	-1.120309
H	5.291768	-1.025099	0.576337
H	0.692172	-1.606595	-1.734863
H	1.943478	-2.282466	-0.698587
H	-4.101914	0.006215	1.955652
H	-3.728350	0.907769	0.491603
H	0.287691	2.833099	0.881740
H	-0.040561	2.217972	-0.735731
H	-4.807079	-1.959910	0.545856
H	-5.738911	-0.513905	0.156774
H	-4.431088	-1.029981	-0.911764
H	-1.343109	4.302291	-0.270567
H	-2.412500	2.936012	-0.567043
H	-2.142073	3.513328	1.088723

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	1.839624
S1	C11	1.796868
S2	P4	2.085690
S2	C11	1.824548
S3	P4	1.925364
P4	O5	1.598283
P4	O6	1.604867
O5	C12	1.434171
O6	C13	1.431189
C7	C9	1.523066
C7	C8	1.528433
C7	C10	1.523441
C8	H17	1.090758
C8	H18	1.090832
C8	H16	1.091621
C9	H21	1.093103
C9	H20	1.089561
C9	H19	1.088812
C10	H22	1.090891
C10	H24	1.092629
C10	H23	1.089704
C11	H26	1.090105
C11	H25	1.089814
C12	H27	1.090320
C12	C14	1.510404
C12	H28	1.093652
C13	H29	1.090486
C13	H30	1.090527
C13	C15	1.510950
C14	H31	1.089452
C14	H33	1.088999
C14	H32	1.090511
C15	H34	1.090514
C15	H35	1.090105
C15	H36	1.090076

Total SCF energy

	Value	Units
Total Energy	-2042.17916584	Eh
Nuclear Repulsion	1730.60764976	Eh
Electronic Energy	-3772.78681560	Eh
One Electron Energy	-6256.25083006	Eh
Two Electron Energy	2483.46401446	Eh
Potential Energy	-4079.19547443	Eh
Kinetic Energy	2037.01630859	Eh
Virial Ratio	2.00253452
Dispersion correction	-0.018335646	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.25339	-9.82906	0.42432
y	9.13798	-8.70125	0.43673
z	5.71632	-4.98762	0.72870
μ [Debye]			2.41376

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17916584	Eh
Final Single Point Energy	-2042.19750148
Nuclear Repulsion	1730.60764976	Eh
Dispersion correction	-0.018335646	Eh

Report data

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