Terbufos_CONF78_gas

Title:	Terbufos_CONF78_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391562
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_CONF78_gas
S	2.958101	0.299974	0.706216
S	-0.018302	0.412934	1.057275
S	-1.122073	-0.526641	-2.026529
P	-1.533589	0.379209	-0.386316
O	-2.736206	-0.210908	0.499421
O	-1.972673	1.894200	-0.632073
C	3.186122	-1.343858	-0.096321
C	3.432108	-1.174697	-1.590525
C	4.436325	-1.899786	0.582654
C	1.997201	-2.262693	0.151521
C	1.412975	0.901407	0.019932
C	-3.104796	-1.596451	0.472519
C	-2.345278	2.802911	0.410871
C	-2.152901	-2.469726	1.258050
C	-3.847579	2.916916	0.532591
H	4.275468	-0.512392	-1.783506
H	3.650532	-2.144995	-2.043027
H	2.557686	-0.776151	-2.106850
H	4.682224	-2.872925	0.153707
H	4.284892	-2.034564	1.654082
H	5.299037	-1.247252	0.439434
H	1.775950	-2.354087	1.214509
H	1.096835	-1.914576	-0.355969
H	2.222810	-3.258795	-0.237841
H	1.471344	1.987475	-0.012536
H	1.257066	0.537230	-0.996536
H	-4.104855	-1.626471	0.903827
H	-3.172211	-1.933358	-0.564104
H	-1.892522	2.506926	1.361377
H	-1.909272	3.762878	0.132302
H	-2.035664	-2.116349	2.282041
H	-2.545963	-3.486226	1.295043
H	-1.167942	-2.511560	0.794321
H	-4.298508	3.208493	-0.415147
H	-4.297414	1.980503	0.856479
H	-4.093792	3.682030	1.269703

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	1.843432
S1	C11	1.794470
S2	C11	1.833914
S2	P4	2.093129
S3	P4	1.918387
P4	O6	1.596367
P4	O5	1.605944
O5	C12	1.433985
O6	C13	1.432593
C7	C8	1.523736
C7	C10	1.522897
C7	C9	1.527439
C8	H16	1.089562
C8	H18	1.090891
C8	H17	1.092678
C9	H19	1.091541
C9	H20	1.090438
C9	H21	1.091139
C10	H24	1.093033
C10	H23	1.090592
C10	H22	1.089609
C11	H25	1.088120
C11	H26	1.090935
C12	H28	1.092080
C12	C14	1.511877
C12	H27	1.089516
C13	C15	1.511529
C13	H30	1.090522
C13	H29	1.093644
C14	H33	1.089467
C14	H31	1.089577
C14	H32	1.090476
C15	H36	1.090575
C15	H35	1.088175
C15	H34	1.089294

Total SCF energy

	Value	Units
Total Energy	-2042.18055722	Eh
Nuclear Repulsion	1706.88960899	Eh
Electronic Energy	-3749.07016621	Eh
One Electron Energy	-6208.51699652	Eh
Two Electron Energy	2459.44683031	Eh
Potential Energy	-4079.17812613	Eh
Kinetic Energy	2036.99756891	Eh
Virial Ratio	2.00254443
Dispersion correction	-0.018354946	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.75824	-6.16100	-0.40277
y	-9.70762	9.61381	-0.09380
z	3.80735	-3.09854	0.70881
μ [Debye]			2.08587

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18055722	Eh
Final Single Point Energy	-2042.19891217
Nuclear Repulsion	1706.88960899	Eh
Dispersion correction	-0.018354946	Eh

Report data

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