Temephos_CONF522_gas

Title:	Temephos_CONF522_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392642
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_CONF522_gas
S	-0.330379	-3.222901	-0.974551
S	-4.840495	2.393678	-0.601011
S	4.815793	1.440242	-2.204516
P	-5.270816	1.266125	0.882860
P	5.272468	0.795095	-0.464292
O	-4.041383	0.556174	1.653509
O	4.985700	-0.767093	-0.166424
O	-6.202463	0.006689	0.594494
O	-6.011512	1.957115	2.115270
O	6.806648	0.882026	-0.038336
O	4.545378	1.473173	0.781252
C	-1.411978	-2.058331	-0.196313
C	1.244723	-2.459905	-0.716727
C	-3.186042	-0.303349	1.000918
C	3.739137	-1.316222	-0.363762
C	-1.270625	-0.685872	-0.379123
C	1.654201	-2.052068	0.549873
C	-2.456050	-2.542153	0.582754
C	2.102208	-2.304732	-1.797905
C	-2.147735	0.194728	0.228387
C	2.892159	-1.462000	0.725233
C	-3.356490	-1.665951	1.168539
C	3.357584	-1.741049	-1.623849
C	-7.218708	0.045159	-0.400927
C	-5.592014	3.222673	2.610263
C	7.839896	0.514924	-0.944563
C	4.266965	2.868069	0.810873
H	-0.466697	-0.299840	-0.991595
H	0.995437	-2.181260	1.398319
H	-2.563901	-3.607347	0.740314
H	1.783182	-2.608506	-2.786033
H	-2.035658	1.261645	0.093777
H	3.211364	-1.130758	1.704208
H	-4.170737	-2.037875	1.775589
H	4.023226	-1.610777	-2.465683
H	-6.832774	0.431022	-1.344891
H	-8.058715	0.661998	-0.078691
H	-7.559321	-0.977913	-0.538202
H	-4.659155	3.133160	3.168982
H	-5.457996	3.941413	1.800285
H	-6.373375	3.574362	3.279473
H	7.864678	-0.565559	-1.093246
H	7.713370	1.007669	-1.909658
H	8.778407	0.832092	-0.496706
H	3.584858	3.033586	1.640965
H	5.178051	3.443922	0.977451
H	3.797903	3.197777	-0.116753

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	1.769063
S1	C12	1.769671
S2	P4	1.912701
S3	P5	1.911321
P4	O6	1.615375
P4	O9	1.595284
P4	O8	1.592890
P5	O11	1.593684
P5	O10	1.594586
P5	O7	1.615980
O6	C14	1.377049
O7	C15	1.376374
O8	C24	1.423059
O9	C25	1.422193
O10	C26	1.422537
O11	C27	1.422718
C12	C18	1.389646
C12	C16	1.391777
C13	C19	1.388634
C13	C17	1.392221
C14	C20	1.386711
C14	C22	1.383414
C15	C21	1.387275
C15	C23	1.383430
C16	C20	1.383418
C16	H28	1.081870
C17	C21	1.382560
C17	H29	1.081906
C18	C22	1.386242
C18	H30	1.082172
C19	C23	1.387084
C19	H31	1.081875
C20	H32	1.081200
C21	H33	1.081668
C22	H34	1.081589
C23	H35	1.081080
C24	H38	1.086986
C24	H37	1.090843
C24	H36	1.090368
C25	H40	1.091152
C25	H39	1.091057
C25	H41	1.087222
C26	H42	1.090947
C26	H43	1.090970
C26	H44	1.087186
C27	H47	1.090512
C27	H45	1.087069
C27	H46	1.090611

Total SCF energy

	Value	Units
Total Energy	-2950.71128490	Eh
Nuclear Repulsion	3303.18940394	Eh
Electronic Energy	-6253.90068884	Eh
One Electron Energy	-10637.02756164	Eh
Two Electron Energy	4383.12687280	Eh
Potential Energy	-5893.36981537	Eh
Kinetic Energy	2942.65853047	Eh
Virial Ratio	2.00273656
Dispersion correction	-0.022907234	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.95027	0.96761	0.01734
y	6.47046	-6.12704	0.34342
z	4.61220	-3.58739	1.02480
μ [Debye]			2.74756

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.7112849	Eh
Final Single Point Energy	-2950.73419213
Nuclear Repulsion	3303.18940394	Eh
Dispersion correction	-0.022907234	Eh

Report data

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