Terbufos_CONF205_gas

Title:	Terbufos_CONF205_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391817
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_CONF205_gas
S	2.027780	0.089130	-0.971998
S	-0.133413	-1.399375	0.687132
S	-1.572639	0.236886	-1.925133
P	-1.434672	0.075348	-0.013820
O	-2.776629	-0.327148	0.769478
O	-1.005819	1.373402	0.805094
C	3.379966	0.081925	0.274478
C	4.145062	1.368352	-0.035269
C	2.840004	0.129702	1.698120
C	4.294843	-1.120043	0.076622
C	1.096770	-1.413704	-0.664488
C	-3.561989	-1.446278	0.348953
C	-1.133992	2.711248	0.306831
C	-4.949586	-1.301738	0.926639
C	0.221226	3.377354	0.293179
H	4.989019	1.468449	0.649861
H	4.538676	1.369688	-1.052662
H	3.512584	2.249008	0.086029
H	2.325596	-0.789442	1.975691
H	2.134709	0.950044	1.829352
H	3.666341	0.269302	2.400075
H	5.133846	-1.070887	0.775018
H	3.782560	-2.064414	0.266033
H	4.697595	-1.150889	-0.935477
H	0.570988	-1.633562	-1.592843
H	1.751513	-2.257217	-0.444653
H	-3.600763	-1.483571	-0.743224
H	-3.086824	-2.367554	0.697575
H	-1.565980	2.703397	-0.696118
H	-1.827099	3.231650	0.970059
H	-5.438172	-0.401011	0.556666
H	-5.556956	-2.158424	0.634578
H	-4.927913	-1.260885	2.015136
H	0.671550	3.384592	1.285932
H	0.895068	2.862880	-0.390689
H	0.118323	4.411798	-0.036385

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	1.794395
S1	C7	1.839065
S2	P4	2.087922
S2	C11	1.827685
S3	P4	1.923083
P4	O5	1.605119
P4	O6	1.593574
O5	C12	1.430414
O6	C13	1.433362
C7	C10	1.523441
C7	C8	1.528466
C7	C9	1.523351
C8	H16	1.091644
C8	H17	1.090881
C8	H18	1.091007
C9	H21	1.093189
C9	H20	1.089782
C9	H19	1.089260
C10	H23	1.090939
C10	H24	1.089727
C10	H22	1.092749
C11	H26	1.090197
C11	H25	1.089324
C12	H27	1.093501
C12	H28	1.093649
C12	C14	1.509980
C13	C15	1.510132
C13	H30	1.091369
C13	H29	1.092054
C14	H32	1.090004
C14	H33	1.089479
C14	H31	1.089452
C15	H34	1.090139
C15	H36	1.090539
C15	H35	1.089230

Total SCF energy

	Value	Units
Total Energy	-2042.18076570	Eh
Nuclear Repulsion	1723.40528434	Eh
Electronic Energy	-3765.58605003	Eh
One Electron Energy	-6241.89570579	Eh
Two Electron Energy	2476.30965576	Eh
Potential Energy	-4079.19043869	Eh
Kinetic Energy	2037.00967300	Eh
Virial Ratio	2.00253857
Dispersion correction	-0.017801383	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.58107	-13.21047	0.37060
y	4.57799	-4.72311	-0.14512
z	7.77691	-7.06182	0.71509
μ [Debye]			2.08017

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.1807657	Eh
Final Single Point Energy	-2042.19856708
Nuclear Repulsion	1723.40528434	Eh
Dispersion correction	-0.017801383	Eh

Report data

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