Tebupirimfos_CONF400_gas

Title:	Tebupirimfos_CONF400_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393140
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H23N2O3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
Tebupirimfos_CONF400_gas
S	3.476912	-0.153715	1.737809
P	1.896230	-0.026154	0.680966
O	1.720345	1.221217	-0.289624
O	0.552868	0.105641	1.584633
O	1.572689	-1.247639	-0.300898
N	-2.636958	-1.116443	0.428404
N	-2.526049	1.196992	0.032357
C	-4.553285	-0.033611	-0.591288
C	-5.514430	-0.373291	0.556166
C	-4.617719	-1.140185	-1.649128
C	-4.956583	1.296923	-1.220630
C	-3.149656	0.028244	-0.018602
C	2.821846	1.865545	-0.967176
C	-0.692162	0.085509	1.016071
C	-1.422040	-1.089482	0.937616
C	-1.306419	1.230480	0.545461
C	3.421388	0.958140	-2.024230
C	2.262697	3.145536	-1.551577
C	1.995356	-2.589176	-0.021179
C	3.243675	-2.929087	-0.801315
H	-6.537241	-0.445917	0.182016
H	-5.497914	0.397708	1.328512
H	-5.255748	-1.324939	1.019816
H	-3.942406	-0.934660	-2.481690
H	-4.351585	-2.109085	-1.229631
H	-5.628641	-1.210253	-2.054307
H	-4.289121	1.577918	-2.035475
H	-4.946817	2.110368	-0.496703
H	-5.966392	1.217493	-1.627071
H	3.581736	2.101499	-0.215896
H	-1.011476	-2.024115	1.308117
H	-0.807246	2.192388	0.587702
H	3.897477	0.081570	-1.585522
H	2.662935	0.625142	-2.733072
H	4.188500	1.499793	-2.577968
H	1.828226	3.779714	-0.779495
H	1.496716	2.936622	-2.299142
H	3.060710	3.708331	-2.035316
H	2.166907	-2.725820	1.049391
H	1.161499	-3.228908	-0.312359
H	4.086911	-2.325431	-0.467509
H	3.500529	-3.977491	-0.647386
H	3.097288	-2.771933	-1.869694

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	1.905714
P2	O4	1.624378
P2	O5	1.600238
P2	O3	1.590256
O3	C13	1.444832
O4	C14	1.368856
O5	C19	1.434089
N6	C15	1.317592
N6	C12	1.331534
N7	C16	1.323592
N7	C12	1.325690
C8	C12	1.517224
C8	C11	1.526120
C8	C10	1.532215
C8	C9	1.534872
C9	H23	1.089735
C9	H21	1.091515
C9	H22	1.091435
C10	H24	1.091535
C10	H25	1.088840
C10	H26	1.091349
C11	H28	1.088971
C11	H29	1.091429
C11	H27	1.090154
C13	C18	1.514117
C13	H30	1.094317
C13	C17	1.516640
C14	C16	1.381935
C14	C15	1.385453
C15	H31	1.085989
C16	H32	1.084539
C17	H33	1.089725
C17	H35	1.090172
C17	H34	1.090227
C18	H36	1.089522
C18	H38	1.089755
C18	H37	1.090516
C19	H39	1.092804
C19	C20	1.510779
C19	H40	1.090578
C20	H41	1.089437
C20	H42	1.090330
C20	H43	1.089752

Total SCF energy

	Value	Units
Total Energy	-1584.17495024	Eh
Nuclear Repulsion	2013.98932539	Eh
Electronic Energy	-3598.16427563	Eh
One Electron Energy	-6176.39689429	Eh
Two Electron Energy	2578.23261865	Eh
Potential Energy	-3163.13636834	Eh
Kinetic Energy	1578.96141810	Eh
Virial Ratio	2.00330187
Dispersion correction	-0.021454209	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.18023	14.58252	0.40229
y	-0.85078	0.63160	-0.21918
z	-19.99684	18.99532	-1.00152
μ [Debye]			2.79934

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.17495024	Eh
Final Single Point Energy	-1584.19640445
Nuclear Repulsion	2013.98932539	Eh
Dispersion correction	-0.021454209	Eh

Report data

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