Terbufos_CONF91_gas

Title:	Terbufos_CONF91_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391552
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_CONF91_gas
S	2.434333	-1.737730	0.472638
S	-0.213316	-0.604913	1.355003
S	-1.110799	0.810258	-1.635213
P	-1.540879	0.541966	0.228385
O	-3.027500	-0.023134	0.473550
O	-1.559207	1.814777	1.188335
C	3.234645	-0.278541	-0.318619
C	3.130569	-0.374205	-1.835870
C	2.646093	1.035335	0.177541
C	4.693218	-0.399733	0.119396
C	0.694917	-1.553232	0.075584
C	-3.649071	-0.954883	-0.410642
C	-2.291120	2.995299	0.819451
C	-3.007154	-2.324977	-0.370324
C	-1.345948	4.070303	0.337113
H	3.684942	0.445901	-2.298848
H	3.540842	-1.313283	-2.206143
H	2.098306	-0.289885	-2.178341
H	2.650395	1.093924	1.265121
H	1.622506	1.182697	-0.166460
H	3.238914	1.866689	-0.212837
H	4.793093	-0.328953	1.202971
H	5.136834	-1.342605	-0.204124
H	5.275446	0.410256	-0.323816
H	0.545026	-1.078146	-0.894994
H	0.272954	-2.555501	0.031164
H	-4.685348	-1.006391	-0.077422
H	-3.640049	-0.557016	-1.428555
H	-3.038783	2.769191	0.054914
H	-2.824995	3.308934	1.716540
H	-2.014067	-2.315384	-0.820440
H	-2.924257	-2.698506	0.649703
H	-3.613600	-3.027672	-0.942083
H	-0.840823	3.763749	-0.577694
H	-1.904826	4.983011	0.127528
H	-0.593709	4.301754	1.090321

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	1.793672
S1	C7	1.842775
S2	C11	1.833333
S2	P4	2.084952
S3	P4	1.931307
P4	O5	1.609188
P4	O6	1.594330
O5	C12	1.426991
O6	C13	1.437151
C7	C9	1.522773
C7	C8	1.523822
C7	C10	1.527737
C8	H17	1.089630
C8	H16	1.092818
C8	H18	1.090854
C9	H21	1.093152
C9	H19	1.089165
C9	H20	1.089854
C10	H22	1.090468
C10	H23	1.091086
C10	H24	1.091562
C11	H26	1.088379
C11	H25	1.090961
C12	C14	1.513552
C12	H28	1.092944
C12	H27	1.089752
C13	H30	1.090027
C13	C15	1.510508
C13	H29	1.092997
C14	H32	1.089427
C14	H33	1.090168
C14	H31	1.090375
C15	H34	1.089036
C15	H35	1.090553
C15	H36	1.089383

Total SCF energy

	Value	Units
Total Energy	-2042.17969463	Eh
Nuclear Repulsion	1712.92191155	Eh
Electronic Energy	-3755.10160618	Eh
One Electron Energy	-6220.64530912	Eh
Two Electron Energy	2465.54370294	Eh
Potential Energy	-4079.18404371	Eh
Kinetic Energy	2037.00434908	Eh
Virial Ratio	2.00254066
Dispersion correction	-0.018524966	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.54556	-10.11754	-0.57198
y	4.73898	-4.47634	0.26263
z	-7.08115	6.87293	-0.20822
μ [Debye]			1.68507

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17969463	Eh
Final Single Point Energy	-2042.1982196
Nuclear Repulsion	1712.92191155	Eh
Dispersion correction	-0.018524966	Eh

Report data

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