Terbufos_CONF399_gas

Title:	Terbufos_CONF399_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391679
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_CONF399_gas
S	3.163712	0.006753	0.318143
S	0.405884	0.902233	1.254019
S	-1.178288	0.564552	-1.758949
P	-1.329381	0.529096	0.165456
O	-1.822173	-0.838313	0.823755
O	-2.398600	1.547560	0.795695
C	2.816926	-1.616893	-0.476964
C	4.044995	-2.450476	-0.114609
C	1.558377	-2.265834	0.082139
C	2.714739	-1.461098	-1.988950
C	1.716836	1.005689	-0.028087
C	-2.987187	-1.511858	0.318539
C	-2.421729	2.920699	0.392301
C	-2.584195	-2.761863	-0.426204
C	-3.587849	3.180584	-0.532058
H	3.958036	-3.443049	-0.560691
H	4.965094	-1.998226	-0.487816
H	4.140279	-2.576294	0.964556
H	1.472745	-3.286318	-0.300675
H	0.657806	-1.735528	-0.222589
H	1.573762	-2.308500	1.170364
H	2.609919	-2.443125	-2.456870
H	1.840864	-0.876887	-2.281637
H	3.602629	-0.982876	-2.401493
H	2.052847	2.040512	-0.046168
H	1.277132	0.786642	-1.001928
H	-3.600516	-1.746604	1.188642
H	-3.571474	-0.853130	-0.328801
H	-2.504587	3.505296	1.308938
H	-1.480083	3.200337	-0.089224
H	-2.007653	-2.514708	-1.316865
H	-1.987900	-3.421632	0.203563
H	-3.474771	-3.308084	-0.738856
H	-3.635999	4.241977	-0.776650
H	-3.480085	2.622732	-1.461242
H	-4.531181	2.901760	-0.063063

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	1.840837
S1	C11	1.791982
S2	C11	1.836599
S2	P4	2.082149
S3	P4	1.930653
P4	O5	1.595622
P4	O6	1.605522
O5	C12	1.437416
O6	C13	1.431353
C7	C10	1.523422
C7	C8	1.527847
C7	C9	1.522388
C8	H18	1.090645
C8	H16	1.091674
C8	H17	1.091053
C9	H20	1.088628
C9	H21	1.089170
C9	H19	1.093283
C10	H24	1.089604
C10	H23	1.091158
C10	H22	1.092846
C11	H25	1.088159
C11	H26	1.090728
C12	H27	1.090118
C12	C14	1.509820
C12	H28	1.092869
C13	H29	1.090341
C13	H30	1.093966
C13	C15	1.510568
C14	H31	1.089387
C14	H33	1.090520
C14	H32	1.089711
C15	H36	1.089759
C15	H35	1.089126
C15	H34	1.090275

Total SCF energy

	Value	Units
Total Energy	-2042.18030142	Eh
Nuclear Repulsion	1711.10896152	Eh
Electronic Energy	-3753.28926294	Eh
One Electron Energy	-6217.01605691	Eh
Two Electron Energy	2463.72679397	Eh
Potential Energy	-4079.18667121	Eh
Kinetic Energy	2037.00636978	Eh
Virial Ratio	2.00253997
Dispersion correction	-0.018625038	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.29394	-0.96372	-0.66979
y	-12.14796	12.01218	-0.13578
z	-8.04408	7.95398	-0.09010
μ [Debye]			1.75213

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18030142	Eh
Final Single Point Energy	-2042.19892646
Nuclear Repulsion	1711.10896152	Eh
Dispersion correction	-0.018625038	Eh

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