Tebupirimfos_CONF337_water

Title:	Tebupirimfos_CONF337_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392833
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_CONF337_water
S	3.733401	-0.332403	1.421354
P	2.252380	-0.223467	0.212133
O	2.232393	0.945650	-0.860377
O	0.883981	-0.044491	1.077092
O	1.989640	-1.432633	-0.780870
N	-2.684371	-0.132166	1.268435
N	-2.112396	0.035435	-0.997574
C	-4.467861	-0.045025	-0.416383
C	-4.739543	-1.293299	-1.264077
C	-4.764890	1.208880	-1.245304
C	-5.385657	-0.062107	0.802250
C	-3.005817	-0.043871	-0.016624
C	2.414491	2.336673	-0.451477
C	-0.406779	-0.052067	0.627981
C	-1.399935	-0.138160	1.586246
C	-0.825461	0.033446	-0.691239
C	3.746373	2.807161	-0.987305
C	1.240895	3.129512	-0.978719
C	2.285312	-2.803483	-0.440374
C	1.303168	-3.373585	0.551750
H	-5.789161	-1.322362	-1.562164
H	-4.527420	-2.206936	-0.705287
H	-4.136137	-1.305177	-2.171752
H	-4.571913	2.119392	-0.674221
H	-4.166080	1.247905	-2.154701
H	-5.816085	1.219032	-1.538722
H	-6.425428	-0.058414	0.470037
H	-5.240056	0.812268	1.437334
H	-5.239380	-0.950552	1.416618
H	2.424999	2.391647	0.640843
H	-1.143859	-0.209522	2.638091
H	-0.137968	0.108748	-1.523841
H	4.566797	2.212341	-0.585964
H	3.775364	2.755754	-2.076552
H	3.911523	3.844010	-0.694382
H	1.188006	3.086004	-2.067430
H	1.354885	4.174216	-0.689127
H	0.295919	2.773386	-0.567572
H	2.237215	-3.335556	-1.388238
H	3.309121	-2.867594	-0.068090
H	0.275620	-3.270623	0.202183
H	1.509814	-4.436606	0.676612
H	1.390649	-2.905032	1.532508

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	1.915073
P2	O3	1.586667
P2	O5	1.586559
P2	O4	1.628712
O3	C13	1.461268
O4	C14	1.366682
O5	C19	1.443118
N6	C15	1.323184
N6	C12	1.327592
N7	C16	1.322893
N7	C12	1.329193
C8	C12	1.515711
C8	C10	1.532193
C8	C11	1.525683
C8	C9	1.533162
C9	H23	1.090006
C9	H22	1.091776
C9	H21	1.091512
C10	H25	1.089541
C10	H26	1.091425
C10	H24	1.091974
C11	H29	1.090036
C11	H27	1.091560
C11	H28	1.090442
C13	H30	1.093753
C13	C17	1.510755
C13	C18	1.511260
C14	C16	1.386704
C14	C15	1.382766
C15	H31	1.084917
C16	H32	1.082378
C17	H35	1.090016
C17	H34	1.090845
C17	H33	1.089945
C18	H37	1.090075
C18	H36	1.090863
C18	H38	1.090343
C19	C20	1.507957
C19	H40	1.091279
C19	H39	1.088054
C20	H41	1.090254
C20	H42	1.090095
C20	H43	1.090450

Solvation input


CPCM Dielectric	-0.02282566Eh
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	-1584.18494512	Eh
Nuclear Repulsion	2019.85467785	Eh
Electronic Energy	-3604.03962297	Eh
One Electron Energy	-6188.13152487	Eh
Two Electron Energy	2584.09190190	Eh
Potential Energy	-3163.09866129	Eh
Kinetic Energy	1578.91371617	Eh
Virial Ratio	2.00333852
Dispersion correction	-0.022051955	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.68050	22.39734	-0.28316
y	4.03674	-3.91793	0.11881
z	-9.25432	8.61725	-0.63707
μ [Debye]			1.79759

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18494512	Eh
Final Single Point Energy	-1584.20699708
CPCM Dielectric	-0.02282566	Eh
Nuclear Repulsion	2019.85467785	Eh
Dispersion correction	-0.022051955	Eh

Report data

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