Terbufos_CONF257_gas

Title:	Terbufos_CONF257_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391777
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_CONF257_gas
S	3.324420	0.172938	-0.023906
S	0.594271	1.208882	0.927492
S	-1.282168	0.526456	-1.844538
P	-1.154411	0.459669	0.077861
O	-1.304641	-0.989193	0.737729
O	-2.256186	1.273427	0.910747
C	2.887199	-1.616986	-0.061442
C	2.186041	-2.036355	1.225639
C	2.045474	-1.959347	-1.282328
C	4.248085	-2.306492	-0.153951
C	1.822447	1.060095	-0.429348
C	-2.092615	-2.022862	0.131320
C	-2.572235	2.629187	0.566290
C	-3.577913	-1.748381	0.197457
C	-3.860125	2.695560	-0.221141
H	2.017469	-3.116736	1.217826
H	2.791954	-1.796631	2.099159
H	1.220626	-1.550372	1.345724
H	1.048573	-1.519366	-1.242479
H	1.912455	-3.042101	-1.341752
H	2.523275	-1.629348	-2.205104
H	4.112528	-3.389524	-0.127711
H	4.767166	-2.052187	-1.078396
H	4.893793	-2.037008	0.683591
H	2.143995	2.074402	-0.661415
H	1.322735	0.674547	-1.318334
H	-1.772218	-2.162691	-0.903832
H	-1.837071	-2.923072	0.688865
H	-2.659465	3.164883	1.511796
H	-1.751789	3.086891	0.006261
H	-3.901791	-1.547381	1.217765
H	-3.858566	-0.903430	-0.430597
H	-4.121056	-2.622115	-0.164307
H	-4.126088	3.737597	-0.402515
H	-3.755976	2.199916	-1.185741
H	-4.680560	2.230558	0.325193

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	1.790909
S1	C7	1.842932
S2	C11	1.836183
S2	P4	2.083526
S3	P4	1.927797
P4	O5	1.599123
P4	O6	1.603062
O5	C12	1.434262
O6	C13	1.434093
C7	C8	1.524490
C7	C10	1.528394
C7	C9	1.521931
C8	H17	1.089787
C8	H16	1.093481
C8	H18	1.087486
C9	H20	1.092512
C9	H19	1.090405
C9	H21	1.090279
C10	H22	1.091798
C10	H23	1.090282
C10	H24	1.091346
C11	H25	1.089067
C11	H26	1.090255
C12	H28	1.089283
C12	C14	1.511894
C12	H27	1.092587
C13	H29	1.090211
C13	H30	1.093735
C13	C15	1.510998
C14	H31	1.089186
C14	H32	1.089569
C14	H33	1.090545
C15	H36	1.089872
C15	H35	1.089478
C15	H34	1.090630

Total SCF energy

	Value	Units
Total Energy	-2042.18022121	Eh
Nuclear Repulsion	1721.94359700	Eh
Electronic Energy	-3764.12381822	Eh
One Electron Energy	-6238.60918187	Eh
Two Electron Energy	2474.48536365	Eh
Potential Energy	-4079.18468874	Eh
Kinetic Energy	2037.00446753	Eh
Virial Ratio	2.00254087
Dispersion correction	-0.019039443	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.65028	1.97161	-0.67867
y	-12.96936	12.61397	-0.35538
z	-1.62229	1.74716	0.12487
μ [Debye]			1.97293

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18022121	Eh
Final Single Point Energy	-2042.19926065
Nuclear Repulsion	1721.943597	Eh
Dispersion correction	-0.019039443	Eh

Report data

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