Terbufos_CONF337_water

Title:	Terbufos_CONF337_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391013
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_CONF337_water
S	1.955094	-0.998270	1.036937
S	0.482778	0.838477	-0.971354
S	-2.623712	0.423304	-1.995627
P	-1.457890	0.313421	-0.465977
O	-1.255212	-1.115513	0.214129
O	-1.877894	1.195209	0.809873
C	3.635014	-1.086748	0.283191
C	4.595753	-0.152716	1.005031
C	4.055444	-2.537813	0.498564
C	3.587227	-0.770023	-1.204013
C	1.380183	0.650435	0.622660
C	-2.318548	-2.084166	0.330529
C	-2.577139	2.448980	0.690037
C	-3.325865	-1.729425	1.396140
C	-1.705293	3.564402	0.168522
H	5.596761	-0.248849	0.577649
H	4.304517	0.894145	0.907253
H	4.659098	-0.389473	2.067195
H	3.390505	-3.232624	-0.016265
H	4.073236	-2.802963	1.557289
H	5.062865	-2.686958	0.105327
H	3.318600	0.269846	-1.395278
H	4.575601	-0.929437	-1.641876
H	2.878086	-1.408777	-1.730180
H	0.739119	1.003332	1.429307
H	2.212352	1.352424	0.565374
H	-2.800561	-2.207218	-0.641314
H	-1.811759	-3.016620	0.572400
H	-3.455123	2.310206	0.056587
H	-2.923578	2.667754	1.698643
H	-3.921698	-0.856454	1.129668
H	-4.011167	-2.568389	1.520003
H	-2.845947	-1.547319	2.357580
H	-2.266253	4.497900	0.219414
H	-0.802350	3.683284	0.767398
H	-1.416918	3.409667	-0.870887

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	1.843392
S1	C11	1.794541
S2	C11	1.838906
S2	P4	2.072989
S3	P4	1.926407
P4	O5	1.595454
P4	O6	1.606781
O5	C12	1.443094
O6	C13	1.440571
C7	C10	1.521307
C7	C9	1.526020
C7	C8	1.522001
C8	H17	1.091007
C8	H18	1.090073
C8	H16	1.092664
C9	H20	1.091568
C9	H19	1.090851
C9	H21	1.091685
C10	H22	1.090903
C10	H23	1.092712
C10	H24	1.089835
C11	H26	1.090218
C11	H25	1.089118
C12	H28	1.088488
C12	H27	1.091768
C12	C14	1.508660
C13	H30	1.088654
C13	C15	1.508728
C13	H29	1.091500
C14	H33	1.089886
C14	H31	1.090001
C14	H32	1.090340
C15	H36	1.089713
C15	H34	1.090268
C15	H35	1.089996

Solvation input


CPCM Dielectric	-0.02187959Eh
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	-2042.18691647	Eh
Nuclear Repulsion	1699.48922749	Eh
Electronic Energy	-3741.67614395	Eh
One Electron Energy	-6194.61720533	Eh
Two Electron Energy	2452.94106137	Eh
Potential Energy	-4079.14814099	Eh
Kinetic Energy	2036.96122452	Eh
Virial Ratio	2.00256544
Dispersion correction	-0.017425550	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.82405	-13.85206	0.97199
y	-1.80102	2.29017	0.48915
z	9.48251	-7.96351	1.51900
μ [Debye]			4.74941

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18691647	Eh
Final Single Point Energy	-2042.20434202
CPCM Dielectric	-0.02187959	Eh
Nuclear Repulsion	1699.48922749	Eh
Dispersion correction	-0.017425550	Eh

Report data

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