Tebupirimfos_CONF382_water

Title:	Tebupirimfos_CONF382_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392816
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_CONF382_water
S	1.789035	0.363122	2.424166
P	1.932685	-0.426943	0.684114
O	1.892501	0.575306	-0.549772
O	0.738709	-1.445808	0.246819
O	3.194182	-1.372848	0.544436
N	-2.657010	-0.539207	1.088577
N	-2.267696	-0.033213	-1.173227
C	-4.454645	0.466481	-0.245341
C	-4.380237	1.930180	-0.695990
C	-5.240084	0.390835	1.060710
C	-5.182609	-0.358889	-1.312881
C	-3.044192	-0.067734	-0.089804
C	2.303048	1.966956	-0.507590
C	-0.544231	-0.969597	0.133653
C	-1.413176	-0.986079	1.204189
C	-1.028617	-0.478346	-1.066358
C	3.809858	2.062061	-0.595279
C	1.596855	2.646670	-1.657983
C	3.428379	-2.347084	-0.503853
C	3.711820	-1.730304	-1.850540
H	-3.873128	2.034951	-1.654585
H	-3.852056	2.545150	0.035345
H	-5.387077	2.336666	-0.806654
H	-5.349883	-0.633211	1.417986
H	-4.775587	0.975097	1.855250
H	-6.242400	0.791926	0.901295
H	-6.204570	0.005843	-1.431505
H	-5.237950	-1.412929	-1.033566
H	-4.692310	-0.291557	-2.283637
H	1.957769	2.389497	0.439370
H	-1.108049	-1.377241	2.168201
H	-0.407599	-0.456960	-1.955152
H	4.181484	1.610584	-1.516248
H	4.109491	3.110114	-0.588639
H	4.297427	1.577441	0.251711
H	1.823196	3.712466	-1.645188
H	0.514591	2.534011	-1.582549
H	1.922597	2.244825	-2.618668
H	4.292816	-2.906668	-0.152349
H	2.585493	-3.036655	-0.552806
H	2.832704	-1.264576	-2.292661
H	4.512758	-0.993231	-1.793662
H	4.037608	-2.522842	-2.525049

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	1.916408
P2	O5	1.582915
P2	O4	1.629384
P2	O3	1.590155
O3	C13	1.451557
O4	C14	1.373142
O5	C19	1.450136
N6	C12	1.326943
N6	C15	1.326719
N7	C12	1.333395
N7	C16	1.320939
C8	C12	1.516231
C8	C10	1.525912
C8	C9	1.533309
C8	C11	1.533235
C9	H21	1.089514
C9	H23	1.091423
C9	H22	1.091794
C10	H25	1.090144
C10	H26	1.091295
C10	H24	1.090125
C11	H29	1.089630
C11	H28	1.091824
C11	H27	1.091561
C13	H30	1.092928
C13	C17	1.512353
C13	C18	1.511332
C14	C15	1.378907
C14	C16	1.384191
C15	H31	1.084172
C16	H32	1.084470
C17	H34	1.090064
C17	H33	1.090927
C17	H35	1.090858
C18	H37	1.090723
C18	H38	1.091102
C18	H36	1.089640
C19	H39	1.088090
C19	C20	1.508086
C19	H40	1.090120
C20	H42	1.089960
C20	H43	1.090512
C20	H41	1.088677

Solvation input


CPCM Dielectric	-0.02385757Eh
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	-1584.18502842	Eh
Nuclear Repulsion	2025.02412426	Eh
Electronic Energy	-3609.20915268	Eh
One Electron Energy	-6198.93949959	Eh
Two Electron Energy	2589.73034691	Eh
Potential Energy	-3163.09393725	Eh
Kinetic Energy	1578.90890883	Eh
Virial Ratio	2.00334162
Dispersion correction	-0.022116215	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.54576	12.65985	1.11409
y	10.89578	-11.02919	-0.13341
z	-17.65109	15.42726	-2.22383
μ [Debye]			6.33128

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18502842	Eh
Final Single Point Energy	-1584.20714463
CPCM Dielectric	-0.02385757	Eh
Nuclear Repulsion	2025.02412426	Eh
Dispersion correction	-0.022116215	Eh

Report data

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