Temephos_CONF831_gas

Title:	Temephos_CONF831_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392620
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_CONF831_gas
S	-0.011469	-3.179754	-0.676034
S	-6.382105	-0.395044	-1.141766
S	7.277031	1.429445	0.851062
P	-5.525435	0.936581	-0.071987
P	5.507003	0.974933	0.317012
O	-4.399355	0.428139	0.968897
O	5.148396	-0.577267	0.569655
O	-6.454942	1.787456	0.907361
O	-4.724140	2.085097	-0.835855
O	4.278577	1.684137	1.050039
O	5.140575	1.250095	-1.222298
C	-1.270358	-2.050303	-0.161033
C	1.485114	-2.321505	-0.294179
C	-3.373027	-0.395735	0.561832
C	3.920199	-1.122818	0.267165
C	-2.462284	-2.591921	0.309265
C	1.741269	-1.816477	0.978024
C	-1.143354	-0.669422	-0.270414
C	2.463396	-2.228623	-1.275612
C	-3.521025	-1.768297	0.654499
C	2.947710	-1.199846	1.254134
C	-2.188622	0.158647	0.101913
C	3.687606	-1.640539	-0.994304
C	-7.495273	1.162666	1.650146
C	-5.225273	2.651255	-2.040773
C	4.230219	3.101381	1.160931
C	6.118869	1.114058	-2.245120
H	-2.566928	-3.664644	0.407826
H	0.990965	-1.899651	1.753119
H	-0.226160	-0.234034	-0.643861
H	2.267286	-2.612787	-2.267795
H	-4.451782	-2.190279	1.007870
H	3.147852	-0.802528	2.239679
H	-2.086809	1.233015	0.030336
H	4.454155	-1.591037	-1.755787
H	-8.134240	0.558429	1.004860
H	-8.082691	1.959572	2.099020
H	-7.088301	0.532346	2.442312
H	-6.100121	3.273069	-1.847274
H	-4.431596	3.272409	-2.447757
H	-5.487461	1.876973	-2.762091
H	4.043368	3.564871	0.191352
H	3.408021	3.336760	1.831913
H	5.159232	3.495018	1.576449
H	5.656748	1.457775	-3.167398
H	7.001891	1.716206	-2.030201
H	6.428059	0.074517	-2.369483

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	1.766965
S1	C12	1.767961
S2	P4	1.910899
S3	P5	1.903888
P4	O8	1.595962
P4	O9	1.595198
P4	O6	1.615552
P5	O10	1.596662
P5	O11	1.606069
P5	O7	1.612995
O6	C14	1.377614
O7	C15	1.377532
O8	C24	1.422807
O9	C25	1.422497
O10	C26	1.422398
O11	C27	1.421876
C12	C16	1.391121
C12	C18	1.391016
C13	C19	1.388839
C13	C17	1.392541
C14	C20	1.383625
C14	C22	1.386247
C15	C21	1.387723
C15	C23	1.383271
C16	C20	1.385090
C16	H28	1.082312
C17	C21	1.382740
C17	H29	1.081964
C18	H30	1.081790
C18	C22	1.384525
C19	C23	1.386963
C19	H31	1.081882
C20	H32	1.081318
C21	H33	1.081304
C22	H34	1.081552
C23	H35	1.081621
C24	H38	1.091080
C24	H37	1.087017
C24	H36	1.090768
C25	H40	1.086918
C25	H39	1.090621
C25	H41	1.090209
C26	H43	1.087028
C26	H44	1.091178
C26	H42	1.090789
C27	H47	1.091655
C27	H45	1.087333
C27	H46	1.090184

Total SCF energy

	Value	Units
Total Energy	-2950.70934874	Eh
Nuclear Repulsion	3283.95421577	Eh
Electronic Energy	-6234.66356450	Eh
One Electron Energy	-10598.01635777	Eh
Two Electron Energy	4363.35279327	Eh
Potential Energy	-5893.34190130	Eh
Kinetic Energy	2942.63255256	Eh
Virial Ratio	2.00274475
Dispersion correction	-0.023251924	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.90617	5.06537	-0.84080
y	11.16891	-9.88775	1.28116
z	-4.24812	3.80458	-0.44354
μ [Debye]			4.05498

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.70934874	Eh
Final Single Point Energy	-2950.73260066
Nuclear Repulsion	3283.95421577	Eh
Dispersion correction	-0.023251924	Eh

Report data

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