Propetamphos_CONF60_gas

Title:	Propetamphos_CONF60_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394943
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_CONF60_gas
S	-1.528490	-0.113759	2.409396
P	-2.070453	-0.207862	0.578011
O	-1.264305	-1.234169	-0.406052
O	2.933431	0.679199	0.150260
O	-3.484506	-0.890723	0.249767
O	3.000026	-1.105222	-1.197866
N	-2.097155	1.260254	-0.172489
C	4.346370	0.890111	0.018509
C	-2.419905	1.490121	-1.572028
C	0.061953	-1.262901	-0.699834
C	5.100295	0.008478	0.998293
C	4.580702	2.366785	0.268617
C	-1.208798	1.821852	-2.427979
C	0.937220	-0.379977	-0.196121
C	2.376378	-0.352412	-0.491706
C	0.334520	-2.385460	-1.639611
C	-4.625422	-0.480971	0.989380
H	4.652031	0.640057	-1.000563
H	-3.154939	2.296631	-1.632945
H	-2.919338	0.600960	-1.957441
H	-1.672675	2.020767	0.333401
H	6.171904	0.193074	0.915929
H	4.931586	-1.048372	0.798318
H	4.801376	0.220839	2.025726
H	4.276744	2.653445	1.276243
H	4.030705	2.982595	-0.442925
H	5.640309	2.598191	0.160247
H	-1.510198	1.995847	-3.461247
H	-0.708785	2.724712	-2.074946
H	-0.479825	1.013075	-2.416623
H	0.605016	0.368771	0.509430
H	0.025908	-3.326451	-1.180747
H	1.381800	-2.448444	-1.905916
H	-0.259551	-2.264011	-2.547262
H	-4.477635	-0.631126	2.059600
H	-4.864638	0.569174	0.808789
H	-5.455847	-1.095736	0.651120

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	1.912211
P2	O3	1.634491
P2	O5	1.604241
P2	N7	1.649038
O3	C10	1.358710
O4	C8	1.434656
O4	C15	1.336656
O5	C17	1.420075
O6	C15	1.205953
N7	H21	1.007218
N7	C9	1.454550
C8	H18	1.092915
C8	C12	1.515926
C8	C11	1.518439
C9	H20	1.090222
C9	H19	1.092906
C9	C13	1.519697
C10	C16	1.489165
C10	C14	1.341407
C11	H24	1.090903
C11	H22	1.090507
C11	H23	1.088754
C12	H27	1.089982
C12	H25	1.090814
C12	H26	1.089959
C13	H29	1.090780
C13	H28	1.090302
C13	H30	1.088876
C14	C15	1.469458
C14	H31	1.081104
C16	H32	1.091449
C16	H33	1.082442
C16	H34	1.091559
C17	H37	1.087181
C17	H35	1.090760
C17	H36	1.092081

Total SCF energy

	Value	Units
Total Energy	-1488.51251769	Eh
Nuclear Repulsion	1617.07429612	Eh
Electronic Energy	-3105.58681381	Eh
One Electron Energy	-5259.09179754	Eh
Two Electron Energy	2153.50498372	Eh
Potential Energy	-2972.31182104	Eh
Kinetic Energy	1483.79930335	Eh
Virial Ratio	2.00317645
Dispersion correction	-0.017178429	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.14084	-12.93903	-0.79819
y	9.75880	-8.61676	1.14204
z	-9.58582	8.74002	-0.84579
μ [Debye]			4.14299

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51251769	Eh
Final Single Point Energy	-1488.52969612
Nuclear Repulsion	1617.07429612	Eh
Dispersion correction	-0.017178429	Eh

Report data

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