Terbufos_CONF167_water

Title:	Terbufos_CONF167_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391141
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_CONF167_water
S	2.149004	0.219155	-0.923649
S	-0.093207	-1.438948	0.412057
S	-1.437797	0.313068	-2.178207
P	-1.582440	-0.154196	-0.317647
O	-2.939313	-0.929986	-0.003280
O	-1.677951	1.041067	0.746368
C	3.533586	-0.078800	0.259952
C	4.230647	1.275213	0.362163
C	3.018342	-0.505159	1.626559
C	4.490334	-1.120832	-0.303539
C	1.202580	-1.304781	-0.873452
C	-3.363342	-1.276231	1.335694
C	-0.567809	1.877501	1.125210
C	-4.545795	-0.431832	1.739779
C	-0.317938	2.994722	0.142027
H	5.097878	1.187202	1.019629
H	4.587298	1.624381	-0.608437
H	3.572165	2.038371	0.780035
H	2.567940	-1.498154	1.607719
H	2.281690	0.195931	2.019457
H	3.853747	-0.545658	2.330043
H	4.004608	-2.086136	-0.453879
H	4.911762	-0.801560	-1.256535
H	5.315135	-1.280886	0.394651
H	0.730594	-1.436181	-1.845486
H	1.848653	-2.166936	-0.705177
H	-3.627883	-2.332242	1.302116
H	-2.545137	-1.167530	2.051472
H	-0.839933	2.274481	2.101836
H	0.328189	1.265373	1.251998
H	-4.278002	0.619118	1.836911
H	-5.357915	-0.519861	1.018288
H	-4.919699	-0.774675	2.704597
H	0.458404	3.645396	0.546653
H	0.028673	2.619874	-0.819146
H	-1.211057	3.599256	-0.015943

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	1.845740
S1	C11	1.794608
S2	P4	2.097825
S2	C11	1.830191
S3	P4	1.923783
P4	O5	1.594296
P4	O6	1.603092
O5	C12	1.446561
O6	C13	1.440680
C7	C8	1.526333
C7	C9	1.521471
C7	C10	1.522734
C8	H18	1.091158
C8	H17	1.091413
C8	H16	1.091832
C9	H21	1.092900
C9	H20	1.090207
C9	H19	1.090530
C10	H22	1.091029
C10	H24	1.092421
C10	H23	1.089834
C11	H26	1.090430
C11	H25	1.088525
C12	H27	1.089160
C12	H28	1.092526
C12	C14	1.508141
C13	H29	1.088780
C13	H30	1.092515
C13	C15	1.509062
C14	H33	1.090055
C14	H32	1.089879
C14	H31	1.088873
C15	H34	1.090782
C15	H35	1.088349
C15	H36	1.089990

Solvation input


CPCM Dielectric	-0.02352292Eh
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	-2042.18462022	Eh
Nuclear Repulsion	1724.52401383	Eh
Electronic Energy	-3766.70863405	Eh
One Electron Energy	-6244.33993635	Eh
Two Electron Energy	2477.63130230	Eh
Potential Energy	-4079.15056425	Eh
Kinetic Energy	2036.96594403	Eh
Virial Ratio	2.00256198
Dispersion correction	-0.018494748	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.69786	-15.22385	1.47401
y	5.02565	-5.49435	-0.46870
z	14.93509	-12.26873	2.66636
μ [Debye]			7.83511

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18462022	Eh
Final Single Point Energy	-2042.20311497
CPCM Dielectric	-0.02352292	Eh
Nuclear Repulsion	1724.52401383	Eh
Dispersion correction	-0.018494748	Eh

Report data

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