fenitrothion_CONF36_gas

Title:	fenitrothion_CONF36_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389823
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H12NO5PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

29
fenitrothion_CONF36_gas
S	-2.002058	-1.299505	1.512041
P	-2.375750	-0.056664	0.125468
O	-1.194917	0.115653	-0.998839
O	-3.608996	-0.332612	-0.849370
O	-2.671620	1.425857	0.618015
O	4.686691	1.603647	0.172453
O	4.723680	-0.363030	1.006447
N	4.169150	0.546296	0.439011
C	2.207112	-0.902627	-0.099490
C	0.118560	0.209830	-0.628694
C	2.770543	0.368355	0.061392
C	0.862584	-0.943408	-0.454954
C	0.695222	1.457489	-0.460367
C	2.031472	1.528644	-0.126806
C	2.926550	-2.209520	0.066235
C	-3.809342	-1.613348	-1.437184
C	-3.128856	2.453423	-0.258346
H	0.381476	-1.902232	-0.592236
H	0.115222	2.359634	-0.596967
H	2.502536	2.492019	-0.001281
H	2.294877	-3.019433	-0.293918
H	3.863726	-2.245644	-0.485940
H	3.161648	-2.405914	1.110490
H	-3.061280	-1.812910	-2.205646
H	-4.794611	-1.598999	-1.895981
H	-3.772638	-2.400826	-0.683494
H	-3.037002	3.389053	0.287356
H	-4.172480	2.299436	-0.529864
H	-2.529796	2.514059	-1.168529

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	1.899180
P2	O3	1.639551
P2	O4	1.596043
P2	O5	1.589972
O3	C10	1.367881
O4	C16	1.423358
O5	C17	1.425821
O6	N8	1.207018
O7	N8	1.206798
N8	C11	1.459576
C9	C15	1.501008
C9	C12	1.391321
C9	C11	1.399547
C10	C13	1.384748
C10	C12	1.383371
C11	C14	1.388494
C12	H18	1.081506
C13	C14	1.379090
C13	H19	1.081168
C14	H20	1.079699
C15	H21	1.088430
C15	H23	1.088260
C15	H22	1.088348
C16	H24	1.090851
C16	H25	1.086948
C16	H26	1.090650
C17	H27	1.087029
C17	H29	1.091322
C17	H28	1.089305

Total SCF energy

	Value	Units
Total Energy	-1520.70177923	Eh
Nuclear Repulsion	1545.56130864	Eh
Electronic Energy	-3066.26308787	Eh
One Electron Energy	-5161.41558768	Eh
Two Electron Energy	2095.15249981	Eh
Potential Energy	-3036.87141729	Eh
Kinetic Energy	1516.16963806	Eh
Virial Ratio	2.00298920
Dispersion correction	-0.013250016	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.20397	4.31638	-1.88760
y	-2.25787	2.38776	0.12989
z	-7.16783	5.66047	-1.50736
μ [Debye]			6.14886

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1520.70177923	Eh
Final Single Point Energy	-1520.71502925
Nuclear Repulsion	1545.56130864	Eh
Dispersion correction	-0.013250016	Eh

Report data

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