Terbufos_CONF296_water

Title:	Terbufos_CONF296_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391043
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_CONF296_water
S	1.891571	-0.954578	1.290758
S	0.405843	0.755095	-0.843959
S	-2.706283	0.768241	-1.803251
P	-1.580688	0.596910	-0.250763
O	-1.747733	-0.710850	0.648202
O	-1.777050	1.649736	0.938849
C	3.314511	-1.380826	0.190377
C	4.070993	-2.450367	0.974351
C	2.818872	-1.961144	-1.128066
C	4.213586	-0.179132	-0.052988
C	1.322906	0.655206	0.744743
C	-2.132610	-1.984070	0.089814
C	-1.677192	3.067456	0.677903
C	-1.026336	-2.642281	-0.696980
C	-3.044351	3.700705	0.631536
H	4.474799	-2.057595	1.908156
H	3.436982	-3.307676	1.209708
H	4.906441	-2.816536	0.374152
H	2.199828	-2.844230	-0.965828
H	3.671974	-2.258006	-1.743747
H	2.233568	-1.240959	-1.699142
H	5.112928	-0.505670	-0.579711
H	3.739115	0.577376	-0.679176
H	4.525882	0.292071	0.879642
H	0.696822	1.049352	1.545295
H	2.153938	1.351252	0.640507
H	-2.405243	-2.587713	0.953543
H	-3.026747	-1.851469	-0.521851
H	-1.079124	3.477196	1.490586
H	-1.131492	3.249635	-0.251097
H	-0.789618	-2.098554	-1.611503
H	-0.117126	-2.733338	-0.104030
H	-1.351626	-3.643188	-0.982533
H	-2.932449	4.776214	0.493327
H	-3.635998	3.314636	-0.197779
H	-3.591966	3.538928	1.559738

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	1.792461
S1	C7	1.848590
S2	C11	1.837105
S2	P4	2.079233
S3	P4	1.925237
P4	O5	1.595706
P4	O6	1.600680
O5	C12	1.442573
O6	C13	1.444989
C7	C9	1.523391
C7	C8	1.526695
C7	C10	1.520405
C8	H18	1.091921
C8	H16	1.090560
C8	H17	1.091944
C9	H21	1.089667
C9	H19	1.090586
C9	H20	1.093148
C10	H22	1.092191
C10	H23	1.090660
C10	H24	1.090578
C11	H25	1.090053
C11	H26	1.089018
C12	H27	1.088458
C12	C14	1.508684
C12	H28	1.091420
C13	H29	1.089048
C13	H30	1.092712
C13	C15	1.507408
C14	H31	1.089966
C14	H33	1.090490
C14	H32	1.089286
C15	H34	1.090112
C15	H35	1.089431
C15	H36	1.089777

Solvation input


CPCM Dielectric	-0.02069459Eh
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	-2042.18687296	Eh
Nuclear Repulsion	1712.53306648	Eh
Electronic Energy	-3754.71993944	Eh
One Electron Energy	-6220.27047183	Eh
Two Electron Energy	2465.55053239	Eh
Potential Energy	-4079.15458028	Eh
Kinetic Energy	2036.96770732	Eh
Virial Ratio	2.00256222
Dispersion correction	-0.018738593	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.84989	-16.02018	1.82971
y	-6.93473	7.05461	0.11988
z	2.35052	-1.62943	0.72109
μ [Debye]			5.00816

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18687296	Eh
Final Single Point Energy	-2042.20561156
CPCM Dielectric	-0.02069459	Eh
Nuclear Repulsion	1712.53306648	Eh
Dispersion correction	-0.018738593	Eh

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