Terbufos_CONF317_gas

Title:	Terbufos_CONF317_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391730
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_CONF317_gas
S	3.192543	0.438656	0.261965
S	0.295800	1.109734	0.927323
S	-1.046031	-0.317320	-1.887351
P	-1.305242	0.188803	-0.045116
O	-1.662192	-0.985298	0.975517
O	-2.528931	1.191630	0.232349
C	3.112178	-1.361843	-0.113522
C	3.060240	-1.594408	-1.618384
C	4.422960	-1.898063	0.459355
C	1.928922	-2.028833	0.573576
C	1.634637	1.098649	-0.329416
C	-2.442810	-2.120365	0.575625
C	-2.597536	2.440628	-0.459500
C	-3.886973	-1.778707	0.285398
C	-3.848452	3.161910	-0.017815
H	3.899931	-1.118891	-2.124433
H	3.097400	-2.665710	-1.830530
H	2.135116	-1.218364	-2.057332
H	5.290455	-1.419020	0.002724
H	4.495097	-2.970080	0.265707
H	4.479343	-1.748997	1.538367
H	0.981148	-1.729413	0.129654
H	2.005660	-3.113180	0.459136
H	1.894322	-1.798047	1.637375
H	1.819498	2.136956	-0.597677
H	1.276115	0.585906	-1.222887
H	-1.975807	-2.590218	-0.293375
H	-2.368048	-2.811603	1.413967
H	-1.707276	3.033897	-0.227269
H	-2.607583	2.261854	-1.538099
H	-4.444862	-2.699622	0.112831
H	-4.348873	-1.254288	1.120813
H	-3.984277	-1.163246	-0.608156
H	-3.839259	3.353326	1.054658
H	-3.915791	4.121260	-0.530528
H	-4.742925	2.588591	-0.258844

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	1.792315
S1	C7	1.840990
S2	C11	1.836301
S2	P4	2.087364
S3	P4	1.927999
P4	O6	1.606258
P4	O5	1.596126
O5	C12	1.434453
O6	C13	1.429461
C7	C8	1.523612
C7	C9	1.527701
C7	C10	1.522194
C8	H18	1.090843
C8	H16	1.089625
C8	H17	1.092737
C9	H21	1.090718
C9	H20	1.091753
C9	H19	1.091119
C10	H24	1.089095
C10	H22	1.088575
C10	H23	1.093066
C11	H25	1.088218
C11	H26	1.090749
C12	C14	1.512140
C12	H28	1.089136
C12	H27	1.092710
C13	H29	1.094743
C13	H30	1.093360
C13	C15	1.510008
C14	H32	1.089167
C14	H33	1.089357
C14	H31	1.090460
C15	H34	1.089460
C15	H35	1.089845
C15	H36	1.089436

Total SCF energy

	Value	Units
Total Energy	-2042.18114546	Eh
Nuclear Repulsion	1706.21543039	Eh
Electronic Energy	-3748.39657584	Eh
One Electron Energy	-6207.21768717	Eh
Two Electron Energy	2458.82111133	Eh
Potential Energy	-4079.19167934	Eh
Kinetic Energy	2037.01053388	Eh
Virial Ratio	2.00253833
Dispersion correction	-0.018121096	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.38384	-0.23614	-0.61999
y	-9.09272	8.92388	-0.16884
z	-2.23001	2.21143	-0.01858
μ [Debye]			1.63396

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18114546	Eh
Final Single Point Energy	-2042.19926655
Nuclear Repulsion	1706.21543039	Eh
Dispersion correction	-0.018121096	Eh

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