Temephos_CONF37_gas

Title:	Temephos_CONF37_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392665
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_CONF37_gas
S	0.012784	-4.216417	0.135443
S	-2.772483	1.561888	2.715876
S	2.054435	1.750505	-1.960899
P	-3.737564	1.382250	1.074298
P	3.734088	1.423382	-1.107571
O	-4.214874	-0.116358	0.677745
O	4.154440	-0.123675	-0.905679
O	-3.012508	1.846720	-0.263505
O	-5.132612	2.143179	0.968469
O	5.036597	1.993848	-1.829233
O	3.929755	1.977655	0.375722
C	-1.325720	-3.055639	0.273918
C	1.314291	-3.036772	-0.131244
C	-3.271032	-1.108692	0.540305
C	3.221318	-1.093237	-0.622735
C	-1.980911	-2.886678	1.485867
C	2.071690	-3.081511	-1.293651
C	-1.683786	-2.271697	-0.818073
C	1.552536	-2.035479	0.804542
C	-2.956325	-1.909631	1.624102
C	3.029213	-2.108558	-1.541744
C	-2.649403	-1.291054	-0.686979
C	2.498821	-1.058623	0.560916
C	-1.860997	2.685757	-0.284310
C	-6.070757	2.092902	2.036036
C	5.194522	1.901393	-3.239402
C	3.511650	3.291705	0.725424
H	-1.704735	-3.497091	2.335258
H	1.890492	-3.857078	-2.025925
H	-1.182410	-2.408748	-1.766862
H	0.974370	-2.001817	1.718326
H	-3.448241	-1.751225	2.573798
H	3.603604	-2.123652	-2.458411
H	-2.918184	-0.667441	-1.528428
H	2.673279	-0.276545	1.287346
H	-1.201257	2.479031	0.557822
H	-2.155732	3.734771	-0.262897
H	-1.331805	2.475716	-1.210276
H	-6.529126	1.105599	2.109867
H	-5.599869	2.342355	2.988152
H	-6.841745	2.825579	1.811571
H	5.379633	0.871015	-3.546491
H	4.314089	2.278095	-3.761685
H	6.057996	2.508528	-3.499331
H	3.587500	3.367264	1.807130
H	4.158351	4.042519	0.269851
H	2.480083	3.472423	0.420203

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	1.776684
S1	C12	1.777125
S2	P4	1.912702
S3	P5	1.912175
P4	O9	1.592599
P4	O8	1.590961
P4	O6	1.622006
P5	O11	1.595513
P5	O10	1.594603
P5	O7	1.615810
O6	C14	1.376392
O7	C15	1.375073
O8	C24	1.424919
O9	C25	1.422091
O10	C26	1.421993
O11	C27	1.422614
C12	C18	1.391122
C12	C16	1.388036
C13	C19	1.391059
C13	C17	1.388108
C14	C20	1.383893
C14	C22	1.387770
C15	C23	1.387166
C15	C21	1.382881
C16	C20	1.387502
C16	H28	1.081824
C17	C21	1.387457
C17	H29	1.081925
C18	H30	1.081832
C18	C22	1.382484
C19	C23	1.381686
C19	H31	1.081855
C20	H32	1.081201
C21	H33	1.081865
C22	H34	1.081283
C23	H35	1.081565
C24	H36	1.089577
C24	H38	1.087002
C24	H37	1.089843
C25	H39	1.091018
C25	H40	1.091094
C25	H41	1.087025
C26	H42	1.090985
C26	H44	1.087089
C26	H43	1.090801
C27	H45	1.086991
C27	H47	1.090848
C27	H46	1.090638

Total SCF energy

	Value	Units
Total Energy	-2950.70920035	Eh
Nuclear Repulsion	3483.32847772	Eh
Electronic Energy	-6434.03767807	Eh
One Electron Energy	-10997.30775098	Eh
Two Electron Energy	4563.27007291	Eh
Potential Energy	-5893.36136185	Eh
Kinetic Energy	2942.65216150	Eh
Virial Ratio	2.00273802
Dispersion correction	-0.025307220	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.14742	-1.71512	0.43230
y	11.02128	-9.98122	1.04005
z	-2.16163	1.72571	-0.43591
μ [Debye]			3.06981

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.70920035	Eh
Final Single Point Energy	-2950.73450757
Nuclear Repulsion	3483.32847772	Eh
Dispersion correction	-0.025307220	Eh

Report data

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