Propetamphos_CONF360_water

Title:	Propetamphos_CONF360_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394558
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_CONF360_water
S	-2.286515	-1.034470	2.049556
P	-2.060102	0.054119	0.479952
O	-0.735612	1.019689	0.435703
O	3.309711	-0.116623	0.181302
O	-1.786566	-0.721094	-0.899767
O	2.630464	-2.247700	0.224726
N	-3.245859	1.148932	0.251607
C	4.691257	-0.486151	-0.040556
C	-3.397223	2.006154	-0.919057
C	0.578462	0.694683	0.291954
C	5.524610	0.643285	0.523040
C	4.932265	-0.704294	-1.520190
C	-4.479212	1.532500	-1.868659
C	1.013958	-0.570804	0.418722
C	2.382519	-1.056713	0.264191
C	1.378597	1.922524	0.000610
C	-2.554287	-1.881031	-1.228477
H	4.906660	-1.402915	0.511469
H	-2.441530	2.067573	-1.439133
H	-3.617299	3.016826	-0.572830
H	-4.031131	1.101099	0.884184
H	6.581909	0.410941	0.396614
H	5.341301	0.782637	1.588767
H	5.325551	1.585062	0.009041
H	5.978605	-0.962998	-1.684243
H	4.717397	0.200634	-2.090908
H	4.327005	-1.517620	-1.920071
H	-4.579642	2.231300	-2.699908
H	-4.246886	0.549613	-2.280103
H	-5.445679	1.472271	-1.366740
H	0.314654	-1.365133	0.642418
H	2.007206	1.790778	-0.877042
H	2.028526	2.178254	0.837136
H	0.717124	2.766600	-0.180836
H	-2.225823	-2.203168	-2.211649
H	-2.378404	-2.680588	-0.510025
H	-3.620410	-1.660691	-1.265884

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	1.923524
P2	O3	1.639682
P2	O5	1.606052
P2	N7	1.629962
O3	C10	1.361280
O4	C15	1.322998
O4	C8	1.447218
O5	C17	1.429300
O6	C15	1.217162
N7	C9	1.458833
N7	H21	1.009502
C8	C12	1.514922
C8	H18	1.091598
C8	C11	1.512529
C9	H20	1.090763
C9	C13	1.515517
C9	H19	1.089771
C10	C16	1.494219
C10	C14	1.344316
C11	H22	1.089885
C11	H23	1.090319
C11	H24	1.091221
C12	H26	1.091230
C12	H25	1.090261
C12	H27	1.089837
C13	H28	1.090588
C13	H30	1.090692
C13	H29	1.090563
C14	C15	1.460461
C14	H31	1.081677
C16	H32	1.087557
C16	H34	1.087627
C16	H33	1.089762
C17	H35	1.085490
C17	H37	1.089297
C17	H36	1.089220

Solvation input


CPCM Dielectric	-0.03527582Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1488.52024423	Eh
Nuclear Repulsion	1603.84798110	Eh
Electronic Energy	-3092.36822534	Eh
One Electron Energy	-5233.23372060	Eh
Two Electron Energy	2140.86549526	Eh
Potential Energy	-2972.26963493	Eh
Kinetic Energy	1483.74939070	Eh
Virial Ratio	2.00321540
Dispersion correction	-0.017247084	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.82311	-11.66134	-0.83823
y	8.74258	-6.27658	2.46599
z	-15.10056	13.04898	-2.05158
μ [Debye]			8.42741

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52024423	Eh
Final Single Point Energy	-1488.53749132
CPCM Dielectric	-0.03527582	Eh
Nuclear Repulsion	1603.8479811	Eh
Dispersion correction	-0.017247084	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License