Terbufos_CONF318_water

Title:	Terbufos_CONF318_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391025
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_CONF318_water
S	2.802121	-1.690129	0.034926
S	-0.077088	-1.192188	0.871106
S	-1.003099	0.676256	-1.850520
P	-1.258567	0.307592	0.026745
O	-2.741479	-0.120409	0.462224
O	-1.001057	1.520586	1.034035
C	3.435173	0.001420	-0.335726
C	2.636803	1.072040	0.391805
C	4.869589	-0.032873	0.182124
C	3.421649	0.255207	-1.836076
C	1.084496	-1.660709	-0.472108
C	-3.440330	-1.176352	-0.224840
C	-1.374282	2.879943	0.712901
C	-4.896325	-1.109664	0.155452
C	-2.866856	3.092434	0.650974
H	2.571178	0.877409	1.461802
H	3.123849	2.040113	0.252406
H	1.627260	1.165678	-0.006267
H	4.907935	-0.212518	1.257475
H	5.347979	0.928896	-0.011364
H	5.462967	-0.802209	-0.314953
H	3.865968	1.230928	-2.047681
H	3.991505	-0.500229	-2.376999
H	2.407642	0.273137	-2.239005
H	0.917590	-1.012942	-1.333600
H	0.819733	-2.673294	-0.771351
H	-3.318315	-1.054955	-1.303409
H	-3.001062	-2.134998	0.060148
H	-0.932579	3.474433	1.510315
H	-0.896112	3.166429	-0.225432
H	-5.431219	-1.914148	-0.349174
H	-5.041044	-1.234391	1.228358
H	-5.345815	-0.165509	-0.152182
H	-3.059264	4.159778	0.538146
H	-3.323131	2.586916	-0.199938
H	-3.359881	2.760116	1.564239

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	1.843767
S1	C11	1.791141
S2	C11	1.836576
S2	P4	2.087625
S3	P4	1.930104
P4	O5	1.603700
P4	O6	1.597592
O5	C12	1.440648
O6	C13	1.445778
C7	C10	1.521723
C7	C8	1.520830
C7	C9	1.525416
C8	H18	1.089223
C8	H17	1.092617
C8	H16	1.089533
C9	H21	1.091357
C9	H19	1.090927
C9	H20	1.091464
C10	H22	1.092807
C10	H24	1.091276
C10	H23	1.089962
C11	H25	1.090701
C11	H26	1.088565
C12	H27	1.092216
C12	H28	1.092326
C12	C14	1.506317
C13	H29	1.088296
C13	C15	1.508895
C13	H30	1.091416
C14	H32	1.089783
C14	H33	1.090004
C14	H31	1.089933
C15	H34	1.090401
C15	H35	1.089856
C15	H36	1.089753

Solvation input


CPCM Dielectric	-0.01728339Eh
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	-2042.18582992	Eh
Nuclear Repulsion	1701.22224519	Eh
Electronic Energy	-3743.40807511	Eh
One Electron Energy	-6197.84085573	Eh
Two Electron Energy	2454.43278062	Eh
Potential Energy	-4079.16211628	Eh
Kinetic Energy	2036.97628636	Eh
Virial Ratio	2.00255749
Dispersion correction	-0.018075444	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.78154	-3.36391	-0.58238
y	9.30145	-8.69275	0.60869
z	-2.02844	1.89107	-0.13737
μ [Debye]			2.16954

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18582992	Eh
Final Single Point Energy	-2042.20390537
CPCM Dielectric	-0.01728339	Eh
Nuclear Repulsion	1701.22224519	Eh
Dispersion correction	-0.018075444	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License