Terbufos_CONF370_water

Title:	Terbufos_CONF370_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390991
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_CONF370_water
S	1.753038	-1.164419	-0.920194
S	0.779628	1.407988	0.508884
S	-1.331474	1.435445	-2.193813
P	-1.106039	1.069341	-0.317571
O	-1.526921	-0.442632	-0.008330
O	-1.900797	1.994044	0.722180
C	3.011085	-1.779176	0.278072
C	2.743575	-1.265232	1.684453
C	2.845850	-3.295040	0.232520
C	4.408731	-1.390823	-0.181519
C	1.823163	0.621721	-0.772514
C	-1.463784	-1.026643	1.309423
C	-3.211045	2.526541	0.428592
C	-1.394517	-2.523309	1.159731
C	-4.281427	1.466432	0.378925
H	1.731924	-1.501453	2.016020
H	3.444763	-1.734232	2.378970
H	2.885860	-0.187326	1.763905
H	3.004771	-3.691550	-0.771729
H	1.855328	-3.604136	0.570174
H	3.582663	-3.759045	0.890807
H	4.551092	-0.309332	-0.194839
H	5.151932	-1.803924	0.504622
H	4.621343	-1.774564	-1.179445
H	2.835651	0.965003	-0.558463
H	1.543525	1.043831	-1.737743
H	-0.586179	-0.655424	1.842597
H	-2.352597	-0.727464	1.867119
H	-3.404986	3.233938	1.232398
H	-3.165401	3.083606	-0.508474
H	-2.264040	-2.916692	0.633378
H	-0.493911	-2.826809	0.626353
H	-1.371151	-2.979395	2.149515
H	-4.150556	0.785575	-0.462239
H	-4.317073	0.886037	1.300617
H	-5.248940	1.953751	0.255729

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	1.793606
S1	C7	1.842946
S2	C11	1.830072
S2	P4	2.086492
S3	P4	1.924873
P4	O6	1.602435
P4	O5	1.599636
O5	C12	1.442750
O6	C13	1.444471
C7	C9	1.525523
C7	C10	1.521662
C7	C8	1.521055
C8	H16	1.090493
C8	H18	1.090155
C8	H17	1.092694
C9	H19	1.091326
C9	H20	1.091185
C9	H21	1.091575
C10	H22	1.090902
C10	H23	1.092607
C10	H24	1.090100
C11	H25	1.090318
C11	H26	1.089973
C12	C14	1.505727
C12	H28	1.091110
C12	H27	1.091911
C13	C15	1.507321
C13	H29	1.088176
C13	H30	1.091099
C14	H33	1.090061
C14	H32	1.089814
C14	H31	1.089894
C15	H35	1.089791
C15	H36	1.090293
C15	H34	1.090069

Solvation input


CPCM Dielectric	-0.02385275Eh
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	-2042.18818631	Eh
Nuclear Repulsion	1727.02963428	Eh
Electronic Energy	-3769.21782059	Eh
One Electron Energy	-6249.49546048	Eh
Two Electron Energy	2480.27763989	Eh
Potential Energy	-4079.17074582	Eh
Kinetic Energy	2036.98255951	Eh
Virial Ratio	2.00255556
Dispersion correction	-0.019086305	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.54585	-7.01461	0.53124
y	-17.45855	16.81337	-0.64517
z	13.18101	-10.83681	2.34420
μ [Debye]			6.32583

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18818631	Eh
Final Single Point Energy	-2042.20727261
CPCM Dielectric	-0.02385275	Eh
Nuclear Repulsion	1727.02963428	Eh
Dispersion correction	-0.019086305	Eh

Report data

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