Imicyafos_CONF45_gas

Title:	Imicyafos_CONF45_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383109
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H21N4O2PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
Imicyafos_CONF45_gas
S	1.530730	0.470997	1.264423
P	0.963215	-0.789826	-0.303870
O	0.991648	0.033717	-1.657085
O	1.664579	-2.087767	-0.342140
N	-0.696606	-1.101556	-0.059725
N	-2.782514	-0.725016	0.563993
N	-1.276757	1.103623	0.089738
N	-2.687778	3.100364	0.441142
C	-1.195516	-2.409048	0.339265
C	-2.700891	-2.158729	0.346253
C	-1.625506	-0.137158	0.197622
C	-4.074283	-0.074172	0.675937
C	-4.744030	0.197520	-0.662522
C	3.036396	-0.389360	1.861255
C	1.199555	1.433378	-1.880427
C	4.334058	0.194426	1.328182
C	0.231411	1.915880	-2.932278
C	4.518827	0.042151	-0.172059
C	-2.070847	2.130782	0.291234
H	-0.894991	-3.181687	-0.362590
H	-0.828837	-2.682339	1.331810
H	-3.210043	-2.701684	1.142754
H	-3.161074	-2.439434	-0.607190
H	-4.697588	-0.729460	1.286789
H	-3.965042	0.851108	1.237864
H	-4.166728	0.903571	-1.258052
H	-4.881710	-0.714752	-1.243812
H	-5.727083	0.638156	-0.500389
H	2.950434	-1.449646	1.627689
H	2.987512	-0.284680	2.945720
H	2.231684	1.561148	-2.214042
H	1.073382	1.993630	-0.954672
H	5.148869	-0.316752	1.850080
H	4.406092	1.247366	1.610636
H	5.516405	0.361506	-0.472598
H	4.382765	-0.991129	-0.490609
H	3.806163	0.655681	-0.723174
H	-0.797585	1.813315	-2.592497
H	0.414084	2.971521	-3.133705
H	0.349827	1.369620	-3.867536

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	C14	1.833972
S1	P2	2.090763
P2	O4	1.475814
P2	O3	1.584368
P2	N5	1.706396
O3	C15	1.432535
N5	C11	1.363505
N5	C9	1.455211
N6	C11	1.348507
N6	C10	1.452448
N6	C12	1.450792
N7	C11	1.293369
N7	C19	1.313863
N8	C19	1.158950
C9	C10	1.526061
C9	H20	1.086226
C9	H21	1.092834
C10	H22	1.090160
C10	H23	1.095270
C12	H25	1.088043
C12	C13	1.521134
C12	H24	1.091353
C13	H26	1.089239
C13	H28	1.089422
C13	H27	1.090456
C14	C16	1.519506
C14	H30	1.090602
C14	H29	1.089105
C15	C17	1.508808
C15	H32	1.089415
C15	H31	1.092206
C16	H34	1.092544
C16	C18	1.519227
C16	H33	1.094348
C17	H39	1.090101
C17	H40	1.089555
C17	H38	1.088487
C18	H36	1.089796
C18	H35	1.089712
C18	H37	1.089971

Total SCF energy

	Value	Units
Total Energy	-1541.00916997	Eh
Nuclear Repulsion	1936.36839927	Eh
Electronic Energy	-3477.37756923	Eh
One Electron Energy	-5962.87203542	Eh
Two Electron Energy	2485.49446619	Eh
Potential Energy	-3077.01929971	Eh
Kinetic Energy	1536.01012974	Eh
Virial Ratio	2.00325456
Dispersion correction	-0.021439699	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.14982	-1.49577	-0.34595
y	-0.31231	-1.34174	-1.65405
z	-4.89979	5.08909	0.18930
μ [Debye]			4.32210

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.00916997	Eh
Final Single Point Energy	-1541.03060967
Nuclear Repulsion	1936.36839927	Eh
Dispersion correction	-0.021439699	Eh

Report data

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