Terbufos_CONF265_gas

Title:	Terbufos_CONF265_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391771
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_CONF265_gas
S	2.995543	-0.321102	1.010235
S	0.006595	-0.238324	1.346551
S	-0.924546	0.578787	-1.836872
P	-1.412522	0.506512	0.029556
O	-2.684151	-0.400916	0.393068
O	-1.792275	1.909625	0.697659
C	3.178915	-1.268377	-0.560290
C	4.413030	-2.132609	-0.310152
C	1.965226	-2.145842	-0.836592
C	3.433240	-0.319654	-1.725539
C	1.504872	0.645117	0.762193
C	-3.088077	-1.519102	-0.406040
C	-2.681342	2.826516	0.047535
C	-2.183666	-2.719109	-0.236232
C	-2.617389	4.142701	0.784647
H	4.627840	-2.727764	-1.199737
H	5.294591	-1.526505	-0.096036
H	4.260467	-2.819877	0.522792
H	1.078679	-1.553988	-1.065029
H	1.736117	-2.792038	0.010343
H	2.164847	-2.777747	-1.705930
H	2.568635	0.311089	-1.936541
H	4.291129	0.324399	-1.535039
H	3.632765	-0.893046	-2.634004
H	1.609897	1.560219	1.341136
H	1.373949	0.915884	-0.286159
H	-4.100247	-1.746763	-0.072696
H	-3.135431	-1.219449	-1.455428
H	-2.385039	2.947771	-0.997801
H	-3.696242	2.420299	0.065019
H	-2.088479	-3.004541	0.810887
H	-2.603694	-3.565593	-0.780236
H	-1.187061	-2.531578	-0.634587
H	-3.294636	4.857395	0.317459
H	-2.913155	4.030679	1.827416
H	-1.612328	4.562694	0.754933

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	1.843232
S1	C11	1.793657
S2	C11	1.834878
S2	P4	2.074403
S3	P4	1.930517
P4	O5	1.603935
P4	O6	1.599781
O5	C12	1.432505
O6	C13	1.433105
C7	C10	1.523995
C7	C8	1.527254
C7	C9	1.522934
C8	H18	1.090600
C8	H17	1.091035
C8	H16	1.091657
C9	H21	1.093115
C9	H19	1.090156
C9	H20	1.089660
C10	H24	1.092656
C10	H22	1.090826
C10	H23	1.089527
C11	H26	1.090641
C11	H25	1.087942
C12	C14	1.512220
C12	H28	1.092360
C12	H27	1.089695
C13	H29	1.093264
C13	H30	1.093316
C13	C15	1.509890
C14	H31	1.089491
C14	H32	1.090366
C14	H33	1.089530
C15	H36	1.089690
C15	H35	1.089676
C15	H34	1.089824

Total SCF energy

	Value	Units
Total Energy	-2042.18255844	Eh
Nuclear Repulsion	1700.97479325	Eh
Electronic Energy	-3743.15735169	Eh
One Electron Energy	-6196.76989533	Eh
Two Electron Energy	2453.61254363	Eh
Potential Energy	-4079.18460581	Eh
Kinetic Energy	2037.00204737	Eh
Virial Ratio	2.00254320
Dispersion correction	-0.017924432	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.14767	-6.72478	-0.57711
y	-5.67834	5.63261	-0.04573
z	-8.00106	7.72142	-0.27964
μ [Debye]			1.63416

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18255844	Eh
Final Single Point Energy	-2042.20048287
Nuclear Repulsion	1700.97479325	Eh
Dispersion correction	-0.017924432	Eh

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