Terbufos_CONF574_gas

Title:	Terbufos_CONF574_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391593
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_CONF574_gas
S	1.766668	-0.775827	1.160102
S	0.527772	0.579100	-1.333025
S	-2.732052	0.404391	-1.935969
P	-1.404406	0.667348	-0.581655
O	-1.441780	-0.348550	0.661445
O	-1.398603	2.062914	0.203260
C	3.278255	-1.529601	0.428581
C	4.504452	-0.686052	0.757391
C	3.377694	-2.886566	1.122621
C	3.136069	-1.720392	-1.075236
C	1.523589	0.724052	0.199961
C	-1.559508	-1.759119	0.447098
C	-2.623260	2.599429	0.732477
C	-1.608855	-2.436871	1.794197
C	-3.088143	3.766444	-0.105987
H	4.621214	-0.558215	1.832990
H	5.406736	-1.166583	0.371187
H	4.455193	0.305951	0.305559
H	2.514994	-3.514224	0.897828
H	3.449386	-2.781507	2.206196
H	4.272196	-3.410710	0.780730
H	3.997923	-2.271185	-1.460212
H	2.234475	-2.277548	-1.326720
H	3.099496	-0.771466	-1.611286
H	1.063491	1.462993	0.853020
H	2.481178	1.139356	-0.114880
H	-2.462116	-1.961727	-0.134855
H	-0.697341	-2.109919	-0.126720
H	-3.398503	1.830332	0.778587
H	-2.402816	2.905419	1.755771
H	-1.717133	-3.512845	1.657473
H	-0.693468	-2.257309	2.356335
H	-2.455167	-2.087711	2.385064
H	-2.323694	4.540642	-0.164644
H	-3.334490	3.442235	-1.116138
H	-3.981121	4.207492	0.338148

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	1.797386
S1	C7	1.840705
S2	C11	1.833769
S2	P4	2.075008
S3	P4	1.914669
P4	O6	1.601165
P4	O5	1.605847
O5	C12	1.431611
O6	C13	1.437951
C7	C10	1.522525
C7	C9	1.527394
C7	C8	1.524221
C8	H17	1.092785
C8	H16	1.089444
C8	H18	1.091168
C9	H21	1.091673
C9	H20	1.091014
C9	H19	1.090293
C10	H23	1.089284
C10	H22	1.092873
C10	H24	1.090481
C11	H26	1.090220
C11	H25	1.088214
C12	H28	1.093462
C12	H27	1.092895
C12	C14	1.508794
C13	H30	1.090576
C13	H29	1.092995
C13	C15	1.510319
C14	H32	1.089117
C14	H33	1.089624
C14	H31	1.090017
C15	H36	1.090499
C15	H34	1.089590
C15	H35	1.089130

Total SCF energy

	Value	Units
Total Energy	-2042.18206876	Eh
Nuclear Repulsion	1707.26739834	Eh
Electronic Energy	-3749.44946710	Eh
One Electron Energy	-6209.34063228	Eh
Two Electron Energy	2459.89116518	Eh
Potential Energy	-4079.18608920	Eh
Kinetic Energy	2037.00402044	Eh
Virial Ratio	2.00254199
Dispersion correction	-0.017734755	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.83144	-13.82739	1.00405
y	-8.78887	8.59608	-0.19279
z	11.03325	-10.01715	1.01610
μ [Debye]			3.66383

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18206876	Eh
Final Single Point Energy	-2042.19980352
Nuclear Repulsion	1707.26739834	Eh
Dispersion correction	-0.017734755	Eh

Report data

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