Terbufos_CONF74_water

Title:	Terbufos_CONF74_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390838
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_CONF74_water
S	2.011844	-0.089490	-0.969228
S	-0.196083	-0.812918	1.057052
S	-1.464188	0.498410	-1.814520
P	-1.712856	0.253551	0.081114
O	-3.071817	-0.437210	0.569760
O	-1.895395	1.585705	0.948047
C	3.522126	-0.294878	0.069074
C	3.198197	-0.195821	1.552839
C	4.205671	-1.617908	-0.248081
C	4.414909	0.869987	-0.348888
C	0.882588	-1.327827	-0.328059
C	-3.316643	-1.855975	0.567784
C	-1.246379	2.827479	0.615364
C	-3.378367	-2.464687	-0.812041
C	0.209359	2.852285	1.012782
H	2.605358	-1.041628	1.903600
H	4.128181	-0.198620	2.126645
H	2.658420	0.721447	1.789738
H	4.493741	-1.675457	-1.297996
H	3.568159	-2.474574	-0.024067
H	5.109627	-1.723136	0.356575
H	3.961390	1.832638	-0.108007
H	5.366929	0.807245	0.181665
H	4.633144	0.853156	-1.418265
H	0.255445	-1.669317	-1.148964
H	1.423514	-2.197423	0.044895
H	-2.558858	-2.353665	1.176077
H	-4.272900	-1.964799	1.076560
H	-1.364163	3.023734	-0.452222
H	-1.809463	3.585485	1.157446
H	-3.706881	-3.500028	-0.715131
H	-4.092186	-1.946237	-1.451716
H	-2.408171	-2.471501	-1.308064
H	0.341299	2.620593	2.069689
H	0.808427	2.156174	0.424769
H	0.598643	3.856454	0.840257

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	1.794379
S1	C7	1.844236
S2	P4	2.095331
S2	C11	1.829534
S3	P4	1.927491
P4	O5	1.600844
P4	O6	1.599852
O5	C12	1.439735
O6	C13	1.440105
C7	C9	1.522573
C7	C10	1.525996
C7	C8	1.521940
C8	H17	1.092763
C8	H18	1.090349
C8	H16	1.090817
C9	H19	1.090237
C9	H20	1.091091
C9	H21	1.092620
C10	H23	1.091680
C10	H24	1.091548
C10	H22	1.091055
C11	H26	1.089905
C11	H25	1.088030
C12	H27	1.091766
C12	H28	1.088634
C12	C14	1.509390
C13	H29	1.091847
C13	C15	1.509215
C13	H30	1.088802
C14	H31	1.090525
C14	H33	1.089663
C14	H32	1.089730
C15	H36	1.090716
C15	H34	1.090019
C15	H35	1.090510

Solvation input


CPCM Dielectric	-0.02139192Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2042.18322657	Eh
Nuclear Repulsion	1726.99083168	Eh
Electronic Energy	-3769.17405825	Eh
One Electron Energy	-6249.52802192	Eh
Two Electron Energy	2480.35396367	Eh
Potential Energy	-4079.15816185	Eh
Kinetic Energy	2036.97493528	Eh
Virial Ratio	2.00255688
Dispersion correction	-0.018387977	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.92475	-18.72460	1.20015
y	-3.39887	2.29784	-1.10103
z	4.79029	-3.54378	1.24651
μ [Debye]			5.21312

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18322657	Eh
Final Single Point Energy	-2042.20161455
CPCM Dielectric	-0.02139192	Eh
Nuclear Repulsion	1726.99083168	Eh
Dispersion correction	-0.018387977	Eh

Report data

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