Propetamphos_CONF132_gas

Title:	Propetamphos_CONF132_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395066
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H20NO4PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
Propetamphos_CONF132_gas
S	-2.870107	-2.124066	-0.190008
P	-2.213078	-0.323900	-0.201634
O	-1.090482	0.085543	0.899540
O	3.336662	0.656666	-0.136445
O	-1.412048	0.139225	-1.517325
O	3.043900	-1.211983	1.061502
N	-3.385517	0.808109	0.033520
C	4.758674	0.462580	-0.178883
C	-3.151109	2.236282	0.185464
C	0.157277	-0.488250	1.011897
C	5.372069	1.837817	-0.354915
C	5.124262	-0.484540	-1.308377
C	-3.090927	2.698736	1.632392
C	1.174272	0.152586	0.428117
C	2.588479	-0.243396	0.508026
C	0.168283	-1.714537	1.849521
C	-1.963288	-0.128468	-2.798787
H	5.088548	0.034949	0.771196
H	-3.941086	2.770236	-0.347884
H	-2.222144	2.485908	-0.327710
H	-4.245286	0.449136	0.418221
H	5.094486	2.505340	0.460527
H	5.059255	2.295874	-1.294208
H	6.459085	1.759573	-0.366568
H	6.206842	-0.606805	-1.355375
H	4.789553	-0.093497	-2.270306
H	4.687075	-1.470898	-1.161286
H	-4.022387	2.481824	2.157425
H	-2.278818	2.210590	2.168325
H	-2.931635	3.776307	1.681866
H	0.959358	1.048770	-0.138426
H	-0.291687	-1.501364	2.816145
H	1.171813	-2.091112	2.004222
H	-0.439074	-2.488695	1.376220
H	-1.209155	0.148250	-3.532369
H	-2.205726	-1.186476	-2.910844
H	-2.865074	0.462820	-2.972586

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	P2	1.916356
P2	O3	1.624946
P2	O5	1.608470
P2	N7	1.646619
O3	C10	1.377957
O4	C8	1.435823
O4	C15	1.336126
O5	C17	1.420447
O6	C15	1.204950
N7	C9	1.455236
N7	H21	1.007998
C8	H18	1.092856
C8	C11	1.516086
C8	C12	1.518699
C9	C13	1.520226
C9	H20	1.090246
C9	H19	1.092534
C10	C16	1.485098
C10	C14	1.336319
C11	H24	1.089891
C11	H23	1.090844
C11	H22	1.089764
C12	H25	1.090476
C12	H26	1.090987
C12	H27	1.088885
C13	H30	1.090404
C13	H28	1.091022
C13	H29	1.088592
C14	H31	1.081806
C14	C15	1.470771
C16	H32	1.091502
C16	H33	1.082965
C16	H34	1.091887
C17	H37	1.092266
C17	H36	1.091198
C17	H35	1.087857

Total SCF energy

	Value	Units
Total Energy	-1488.51268726	Eh
Nuclear Repulsion	1593.61151671	Eh
Electronic Energy	-3082.12420397	Eh
One Electron Energy	-5212.33957293	Eh
Two Electron Energy	2130.21536896	Eh
Potential Energy	-2972.30524683	Eh
Kinetic Energy	1483.79255958	Eh
Virial Ratio	2.00318112
Dispersion correction	-0.016236461	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.11655	-14.37642	-0.25987
y	12.98433	-11.30520	1.67913
z	-2.57983	2.03169	-0.54814
μ [Debye]			4.53799

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51268726	Eh
Final Single Point Energy	-1488.52892372
Nuclear Repulsion	1593.61151671	Eh
Dispersion correction	-0.016236461	Eh

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