Temephos_CONF810_gas

Title:	Temephos_CONF810_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392625
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H20O6P2S3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Temephos_CONF810_gas
S	-0.083290	-2.573893	-0.218427
S	-7.178682	2.357072	1.009512
S	5.588481	1.062298	-2.660501
P	-5.965757	0.889923	0.974153
P	6.036766	0.558579	-0.870518
O	-4.599794	1.224356	0.185122
O	4.858395	0.638899	0.232031
O	-6.514689	-0.470279	0.321115
O	-5.380044	0.339806	2.352690
O	6.561279	-0.928416	-0.641437
O	7.157435	1.421926	-0.135636
C	-1.393920	-1.392494	-0.101277
C	1.356674	-1.556154	-0.075803
C	-3.553868	0.330972	0.102977
C	3.701829	-0.096345	0.100434
C	-1.445447	-0.451910	0.923639
C	2.388476	-1.986733	0.749635
C	-2.429402	-1.454596	-1.024632
C	1.508702	-0.384565	-0.811400
C	-2.517531	0.414958	1.021351
C	3.570571	-1.266891	0.826552
C	-3.517869	-0.601586	-0.917759
C	2.674452	0.354841	-0.715155
C	-7.461702	-0.452459	-0.738135
C	-6.259295	-0.082392	3.387837
C	7.352791	-1.598367	-1.615429
C	7.196569	2.838946	-0.257803
H	-0.643516	-0.397332	1.647797
H	2.268407	-2.887789	1.336749
H	-2.384567	-2.169871	-1.835297
H	0.712692	-0.045431	-1.460990
H	-2.558374	1.150496	1.813009
H	4.378222	-1.600504	1.463847
H	-4.317664	-0.647807	-1.644386
H	2.794720	1.267117	-1.282958
H	-7.039567	-0.021864	-1.647891
H	-8.350471	0.115850	-0.463786
H	-7.734217	-1.487329	-0.930763
H	-6.762177	-1.012246	3.119978
H	-5.648801	-0.250942	4.271234
H	-7.005951	0.682801	3.607013
H	6.912549	-1.514030	-2.609264
H	8.366824	-1.197416	-1.637193
H	7.389157	-2.644249	-1.321782
H	8.146214	3.164291	0.159842
H	7.134193	3.148429	-1.302195
H	6.383819	3.303226	0.302619

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	C13	1.769076
S1	C12	1.768383
S2	P4	1.903934
S3	P5	1.912781
P4	O6	1.612535
P4	O9	1.595636
P4	O8	1.605595
P5	O11	1.594151
P5	O7	1.615742
P5	O10	1.593344
O6	C14	1.377985
O7	C15	1.376788
O8	C24	1.420972
O9	C25	1.422274
O10	C26	1.422669
O11	C27	1.422815
C12	C16	1.392051
C12	C18	1.388764
C13	C17	1.389734
C13	C19	1.391703
C14	C20	1.387249
C14	C22	1.383063
C15	C23	1.387176
C15	C21	1.383710
C16	H28	1.081886
C16	C20	1.382162
C17	C21	1.386159
C17	H29	1.082137
C18	C22	1.387014
C18	H30	1.082038
C19	C23	1.383820
C19	H31	1.081948
C20	H32	1.081391
C21	H33	1.081546
C22	H34	1.081571
C23	H35	1.081255
C24	H38	1.087348
C24	H37	1.090024
C24	H36	1.091451
C25	H40	1.086969
C25	H41	1.091354
C25	H39	1.090535
C26	H43	1.090641
C26	H44	1.086932
C26	H42	1.090245
C27	H45	1.087245
C27	H47	1.090959
C27	H46	1.091066

Total SCF energy

	Value	Units
Total Energy	-2950.70893441	Eh
Nuclear Repulsion	3244.49261283	Eh
Electronic Energy	-6195.20154724	Eh
One Electron Energy	-10519.35603789	Eh
Two Electron Energy	4324.15449065	Eh
Potential Energy	-5893.35592016	Eh
Kinetic Energy	2942.64698576	Eh
Virial Ratio	2.00273969
Dispersion correction	-0.023096181	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.00425	-1.46455	0.53971
y	-4.71808	3.71284	-1.00524
z	1.76850	-1.28038	0.48812
μ [Debye]			3.15434

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.70893441	Eh
Final Single Point Energy	-2950.73203059
Nuclear Repulsion	3244.49261283	Eh
Dispersion correction	-0.023096181	Eh

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