Propetamphos_CONF175_gas

Title:	Propetamphos_CONF175_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395047
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_CONF175_gas
S	-3.146230	-1.641834	1.609704
P	-2.425718	-0.651732	0.137883
O	-0.847821	-0.805591	-0.229967
O	3.510326	0.332704	-0.767525
O	-2.891909	-1.103082	-1.330191
O	2.945848	0.491444	1.392832
N	-2.709753	0.968193	0.260613
C	4.871639	0.692608	-0.488304
C	-2.319887	1.987215	-0.700602
C	0.233449	-0.369498	0.477168
C	5.420337	1.307218	-1.760736
C	5.657435	-0.531738	-0.051972
C	-1.300804	2.968297	-0.145857
C	1.331809	-0.155005	-0.262402
C	2.646251	0.252097	0.248918
C	0.082167	-0.230215	1.950114
C	-4.272191	-1.335367	-1.564964
H	4.887571	1.435948	0.312754
H	-3.212329	2.522057	-1.036519
H	-1.917319	1.491022	-1.583835
H	-3.198391	1.269640	1.087925
H	5.411073	0.592532	-2.584685
H	6.451656	1.623414	-1.604123
H	4.845239	2.182932	-2.061018
H	5.264388	-0.952288	0.872328
H	6.699080	-0.261804	0.125154
H	5.638134	-1.303585	-0.822794
H	-1.677538	3.472261	0.745302
H	-0.369678	2.466399	0.116046
H	-1.071753	3.736885	-0.884458
H	1.261829	-0.318523	-1.330122
H	1.024632	0.037399	2.411926
H	-0.285404	-1.161699	2.381352
H	-0.652670	0.540092	2.192199
H	-4.649714	-2.142176	-0.935608
H	-4.869381	-0.438336	-1.384455
H	-4.368522	-1.616736	-2.610885

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	1.914601
P2	N7	1.649211
P2	O3	1.627497
P2	O5	1.605083
O3	C10	1.363584
O4	C15	1.336518
O4	C8	1.435503
O5	C17	1.419244
O6	C15	1.206476
N7	H21	1.007017
N7	C9	1.454076
C8	H18	1.092933
C8	C11	1.515882
C8	C12	1.518843
C9	C13	1.519472
C9	H20	1.090123
C9	H19	1.093320
C10	C16	1.487231
C10	C14	1.341404
C11	H23	1.090012
C11	H24	1.089854
C11	H22	1.090758
C12	H26	1.090533
C12	H27	1.091003
C12	H25	1.088889
C13	H28	1.090904
C13	H29	1.089720
C13	H30	1.090286
C14	C15	1.467971
C14	H31	1.082433
C16	H33	1.090292
C16	H32	1.083110
C16	H34	1.091771
C17	H35	1.090666
C17	H36	1.092650
C17	H37	1.087382

Total SCF energy

	Value	Units
Total Energy	-1488.51078512	Eh
Nuclear Repulsion	1589.88960065	Eh
Electronic Energy	-3078.40038577	Eh
One Electron Energy	-5204.61422829	Eh
Two Electron Energy	2126.21384252	Eh
Potential Energy	-2972.30700036	Eh
Kinetic Energy	1483.79621524	Eh
Virial Ratio	2.00317737
Dispersion correction	-0.017098402	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.98873	-17.34050	-0.35176
y	13.50548	-12.23121	1.27427
z	-7.02473	5.93233	-1.09240
μ [Debye]			4.35889

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51078512	Eh
Final Single Point Energy	-1488.52788352
Nuclear Repulsion	1589.88960065	Eh
Dispersion correction	-0.017098402	Eh

Report data

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