Terbufos_CONF447_gas

Title:	Terbufos_CONF447_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391648
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_CONF447_gas
S	1.768351	-1.324553	0.796989
S	-0.128009	0.798134	1.633070
S	-0.696863	0.898388	-1.714203
P	-1.486539	0.659183	0.024432
O	-2.378091	-0.632017	0.291841
O	-2.583551	1.726253	0.483228
C	3.148676	-1.484459	-0.410985
C	2.665492	-1.178355	-1.822504
C	4.311967	-0.580398	-0.022007
C	3.564447	-2.949543	-0.303947
C	1.462361	0.456354	0.838879
C	-1.862463	-1.962277	0.408760
C	-2.429855	3.113949	0.160255
C	-1.473040	-2.571922	-0.918424
C	-3.296905	3.487179	-1.019526
H	3.484173	-1.310102	-2.534543
H	1.852613	-1.842247	-2.114355
H	2.303008	-0.155615	-1.925415
H	4.637703	-0.768617	1.001091
H	4.055688	0.476288	-0.109586
H	5.161217	-0.758796	-0.685797
H	4.370075	-3.156865	-1.010841
H	3.922861	-3.193289	0.696533
H	2.736401	-3.619106	-0.541584
H	2.204140	0.974880	1.445862
H	1.451825	0.889570	-0.162347
H	-1.015953	-1.970916	1.100029
H	-2.672564	-2.526983	0.869127
H	-2.723918	3.661332	1.055793
H	-1.381985	3.351714	-0.042080
H	-1.230140	-3.623955	-0.764458
H	-2.288553	-2.514718	-1.638422
H	-0.598496	-2.084886	-1.344904
H	-2.974981	2.967658	-1.920697
H	-4.342650	3.245847	-0.832316
H	-3.226217	4.559743	-1.202820

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	1.841214
S1	C11	1.807488
S2	C11	1.810202
S2	P4	2.110125
S3	P4	1.924489
P4	O5	1.591719
P4	O6	1.597676
O5	C12	1.431480
O6	C13	1.433051
C7	C8	1.523008
C7	C10	1.526694
C7	C9	1.523770
C8	H18	1.089946
C8	H16	1.092975
C8	H17	1.089358
C9	H19	1.090073
C9	H20	1.090841
C9	H21	1.092551
C10	H23	1.090336
C10	H22	1.091658
C10	H24	1.091076
C11	H25	1.089740
C11	H26	1.090981
C12	H27	1.092935
C12	H28	1.089539
C12	C14	1.511534
C13	H30	1.093391
C13	H29	1.089995
C13	C15	1.510947
C14	H31	1.090633
C14	H32	1.089372
C14	H33	1.088079
C15	H36	1.090407
C15	H35	1.089436
C15	H34	1.088874

Total SCF energy

	Value	Units
Total Energy	-2042.17964525	Eh
Nuclear Repulsion	1722.39659457	Eh
Electronic Energy	-3764.57623982	Eh
One Electron Energy	-6239.62674432	Eh
Two Electron Energy	2475.05050449	Eh
Potential Energy	-4079.18333166	Eh
Kinetic Energy	2037.00368641	Eh
Virial Ratio	2.00254097
Dispersion correction	-0.018517869	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.63563	-13.95656	0.67907
y	-7.41579	7.43815	0.02236
z	-9.26993	9.31726	0.04733
μ [Debye]			1.73117

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17964525	Eh
Final Single Point Energy	-2042.19816312
Nuclear Repulsion	1722.39659457	Eh
Dispersion correction	-0.018517869	Eh

Report data

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