Terbufos_CONF18_water

Title:	Terbufos_CONF18_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391135
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_CONF18_water
S	2.027185	0.077958	-0.966474
S	-0.110590	-1.536998	0.599605
S	-1.712056	0.331316	-1.769795
P	-1.379939	0.032859	0.107026
O	-2.667964	-0.302109	1.004212
O	-0.740631	1.244303	0.930696
C	3.458900	-0.105353	0.180912
C	4.412435	-1.175394	-0.332870
C	4.131793	1.264452	0.143185
C	3.004448	-0.422320	1.598336
C	1.096207	-1.443210	-0.776656
C	-3.838182	-0.962964	0.484502
C	-1.262544	2.586308	0.789571
C	-3.616259	-2.430330	0.211545
C	-0.320313	3.434542	-0.025141
H	3.942612	-2.160172	-0.368367
H	4.777588	-0.938373	-1.332664
H	5.275648	-1.253562	0.332862
H	3.474512	2.046809	0.526187
H	4.440404	1.540621	-0.867047
H	5.027648	1.246756	0.767091
H	2.569490	-1.418921	1.677228
H	3.867048	-0.392188	2.268764
H	2.269249	0.297676	1.957912
H	0.552539	-1.603644	-1.706793
H	1.751615	-2.303277	-0.631838
H	-4.596076	-0.823254	1.253719
H	-4.173160	-0.444779	-0.415776
H	-2.258083	2.571323	0.341131
H	-1.365574	2.971652	1.803067
H	-2.918285	-2.594051	-0.609506
H	-3.247777	-2.954164	1.093521
H	-4.568919	-2.880243	-0.070222
H	-0.245219	3.071871	-1.049375
H	-0.694161	4.458078	-0.054302
H	0.678008	3.453848	0.412414

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	1.843883
S1	C11	1.793517
S2	P4	2.078060
S2	C11	1.832826
S3	P4	1.929206
P4	O6	1.598357
P4	O5	1.605040
O5	C12	1.440916
O6	C13	1.446820
C7	C9	1.526622
C7	C8	1.522560
C7	C10	1.521869
C8	H18	1.092907
C8	H16	1.091687
C8	H17	1.090460
C9	H20	1.091824
C9	H19	1.091234
C9	H21	1.091846
C10	H23	1.092914
C10	H22	1.090241
C10	H24	1.090049
C11	H25	1.089251
C11	H26	1.090984
C12	H27	1.088860
C12	C14	1.508946
C12	H28	1.091433
C13	H29	1.091980
C13	H30	1.089165
C13	C15	1.507002
C14	H31	1.089999
C14	H33	1.090585
C14	H32	1.089983
C15	H34	1.089139
C15	H35	1.090064
C15	H36	1.090171

Solvation input


CPCM Dielectric	-0.02012288Eh
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	-2042.18609989	Eh
Nuclear Repulsion	1731.06059610	Eh
Electronic Energy	-3773.24669599	Eh
One Electron Energy	-6258.19262315	Eh
Two Electron Energy	2484.94592715	Eh
Potential Energy	-4079.15567916	Eh
Kinetic Energy	2036.96957927	Eh
Virial Ratio	2.00256092
Dispersion correction	-0.018048295	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.26143	-13.95626	0.30517
y	2.39029	-2.73181	-0.34152
z	5.09446	-4.07510	1.01935
μ [Debye]			2.84050

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18609989	Eh
Final Single Point Energy	-2042.20414818
CPCM Dielectric	-0.02012288	Eh
Nuclear Repulsion	1731.0605961	Eh
Dispersion correction	-0.018048295	Eh

Report data

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