Terbufos_CONF341_gas

Title:	Terbufos_CONF341_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391716
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_CONF341_gas
S	2.840944	0.212276	0.943104
S	-0.153436	0.332597	1.288548
S	-1.008101	0.326013	-2.004691
P	-1.643098	0.359798	-0.184415
O	-2.562442	-0.847854	0.315765
O	-2.662374	1.532426	0.185389
C	3.060688	-1.170774	-0.253561
C	3.292894	-0.628468	-1.658644
C	4.315004	-1.882955	0.248828
C	1.872555	-2.122658	-0.235624
C	1.314807	0.994767	0.417308
C	-2.125360	-2.200889	0.148034
C	-2.610982	2.814255	-0.443037
C	-3.178356	-3.112161	0.729302
C	-1.391571	3.619027	-0.048605
H	3.494799	-1.453097	-2.346692
H	2.418255	-0.103772	-2.045630
H	4.142435	0.053201	-1.687196
H	4.555575	-2.712916	-0.418206
H	4.172130	-2.289366	1.250541
H	5.177900	-1.215702	0.271031
H	1.651765	-2.466690	0.774516
H	0.975427	-1.657702	-0.644834
H	2.094562	-2.995780	-0.854638
H	1.401695	2.053203	0.655777
H	1.158701	0.899764	-0.658233
H	-1.972672	-2.403251	-0.915181
H	-1.167623	-2.345062	0.656731
H	-2.656104	2.692856	-1.527823
H	-3.523149	3.314968	-0.120825
H	-3.321605	-2.926020	1.792996
H	-4.135342	-2.986527	0.224508
H	-2.867248	-4.149715	0.608371
H	-0.478980	3.193114	-0.466578
H	-1.483412	4.632473	-0.440039
H	-1.285703	3.681747	1.033965

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	1.842043
S1	C11	1.793836
S2	C11	1.831192
S2	P4	2.095102
S3	P4	1.928151
P4	O6	1.597102
P4	O5	1.598060
O5	C12	1.431740
O6	C13	1.428512
C7	C8	1.523901
C7	C10	1.522519
C7	C9	1.527385
C8	H18	1.089591
C8	H17	1.090898
C8	H16	1.092789
C9	H21	1.091013
C9	H20	1.090418
C9	H19	1.091624
C10	H22	1.089720
C10	H23	1.090172
C10	H24	1.093072
C11	H25	1.088441
C11	H26	1.090955
C12	H27	1.093019
C12	H28	1.093992
C12	C14	1.509003
C13	H30	1.089304
C13	H29	1.092490
C13	C15	1.513340
C14	H33	1.089922
C14	H31	1.089318
C14	H32	1.089231
C15	H36	1.089541
C15	H35	1.090288
C15	H34	1.090379

Total SCF energy

	Value	Units
Total Energy	-2042.18129895	Eh
Nuclear Repulsion	1712.54033667	Eh
Electronic Energy	-3754.72163563	Eh
One Electron Energy	-6219.64949023	Eh
Two Electron Energy	2464.92785460	Eh
Potential Energy	-4079.19090734	Eh
Kinetic Energy	2037.00960839	Eh
Virial Ratio	2.00253886
Dispersion correction	-0.018583829	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.32016	-10.28662	0.03355
y	-8.72164	8.58499	-0.13666
z	-3.84034	3.76047	-0.07987
μ [Debye]			0.41126

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18129895	Eh
Final Single Point Energy	-2042.19988278
Nuclear Repulsion	1712.54033667	Eh
Dispersion correction	-0.018583829	Eh

Report data

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