Propetamphos_CONF50_gas

Title:	Propetamphos_CONF50_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394954
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_CONF50_gas
S	-3.270947	-1.188183	1.739485
P	-2.439011	-0.233601	0.305031
O	-0.906174	0.279162	0.490506
O	3.503664	0.621803	-0.518941
O	-2.222679	-1.039332	-1.072797
O	3.046713	-1.451771	0.190726
N	-3.227675	1.156024	-0.088963
C	4.897139	0.314408	-0.670453
C	-2.732106	2.175644	-1.001065
C	0.245738	-0.458627	0.465346
C	5.603705	0.357659	0.673016
C	5.450326	1.337957	-1.642854
C	-2.081359	3.352398	-0.293722
C	1.314844	0.196956	-0.004601
C	2.680095	-0.335381	-0.080753
C	0.178134	-1.838363	1.016082
C	-3.315234	-1.760191	-1.627337
H	4.995829	-0.687233	-1.097651
H	-3.566191	2.520338	-1.616751
H	-2.026468	1.708116	-1.687900
H	-3.914333	1.451480	0.586917
H	5.503306	1.340639	1.135682
H	6.667594	0.159395	0.537869
H	5.213761	-0.392645	1.358091
H	5.367127	2.349789	-1.243849
H	4.928410	1.303252	-2.598961
H	6.505299	1.139000	-1.830938
H	-2.782282	3.843868	0.382646
H	-1.219113	3.032303	0.288703
H	-1.748329	4.097467	-1.016836
H	1.176666	1.213626	-0.349621
H	1.167847	-2.270901	1.097866
H	-0.422566	-2.483230	0.372497
H	-0.302189	-1.829631	1.994558
H	-4.129808	-1.089802	-1.908558
H	-2.944621	-2.260855	-2.518441
H	-3.694890	-2.502637	-0.924138

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	1.913375
P2	N7	1.645685
P2	O3	1.626935
P2	O5	1.610718
O3	C10	1.368162
O4	C8	1.434998
O4	C15	1.336591
O5	C17	1.421559
O6	C15	1.206000
N7	H21	1.007773
N7	C9	1.455041
C8	C12	1.516322
C8	C11	1.518557
C8	H18	1.093400
C9	C13	1.519393
C9	H20	1.090069
C9	H19	1.092511
C10	C16	1.487129
C10	C14	1.339264
C11	H22	1.091050
C11	H24	1.088274
C11	H23	1.090611
C12	H27	1.089921
C12	H25	1.090840
C12	H26	1.089835
C13	H28	1.091013
C13	H29	1.088645
C13	H30	1.090381
C14	C15	1.467342
C14	H31	1.082474
C16	H34	1.090047
C16	H32	1.083194
C16	H33	1.091282
C17	H37	1.090804
C17	H36	1.087237
C17	H35	1.091805

Total SCF energy

	Value	Units
Total Energy	-1488.51277582	Eh
Nuclear Repulsion	1583.84198814	Eh
Electronic Energy	-3072.35476396	Eh
One Electron Energy	-5192.65609858	Eh
Two Electron Energy	2120.30133462	Eh
Potential Energy	-2972.31694201	Eh
Kinetic Energy	1483.80416619	Eh
Virial Ratio	2.00317334
Dispersion correction	-0.016407187	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.73858	-17.03217	-0.29360
y	10.44607	-9.30855	1.13752
z	-8.96075	7.72273	-1.23802
μ [Debye]			4.33810

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51277582	Eh
Final Single Point Energy	-1488.52918301
Nuclear Repulsion	1583.84198814	Eh
Dispersion correction	-0.016407187	Eh

Report data

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