Imicyafos_CONF435_water

Title:	Imicyafos_CONF435_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382984
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_CONF435_water
S	2.075940	1.200107	0.556320
P	1.362057	-0.097266	-0.888075
O	1.130154	0.944676	-2.064597
O	2.218786	-1.273983	-1.186438
N	-0.154536	-0.673435	-0.392390
N	-2.265184	-0.710695	0.260000
N	-1.157055	1.383846	-0.159524
N	-2.821357	3.119209	0.361256
C	-0.494336	-2.097445	-0.350812
C	-1.792561	-2.078360	0.441792
C	-1.243706	0.087564	-0.076771
C	-3.458988	-0.282611	0.972423
C	-3.209302	0.046884	2.433674
C	3.076271	0.049433	1.570425
C	0.960790	0.538421	-3.443232
C	2.271225	-0.935133	2.396382
C	-0.293580	-0.262319	-3.689096
C	3.184251	-1.743871	3.305712
C	-2.089726	2.240828	0.137135
H	-0.639751	-2.483692	-1.360241
H	0.278306	-2.680623	0.142410
H	-1.624493	-2.285208	1.501357
H	-2.520226	-2.791687	0.060859
H	-3.910469	0.559017	0.451068
H	-4.173464	-1.100954	0.889002
H	-4.150284	0.324124	2.908666
H	-2.805552	-0.809402	2.974161
H	-2.518105	0.881364	2.554339
H	3.643675	0.719500	2.219358
H	3.794345	-0.454842	0.924872
H	1.847366	-0.010820	-3.762933
H	0.931280	1.475823	-3.994766
H	1.719560	-1.613392	1.741612
H	1.530150	-0.396618	2.990165
H	3.932214	-2.292909	2.731560
H	3.712656	-1.100592	4.010905
H	2.613799	-2.470642	3.884033
H	-1.181190	0.248076	-3.315332
H	-0.411920	-0.389379	-4.765659
H	-0.246691	-1.259461	-3.250971

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	2.068594
S1	C14	1.831153
P2	O3	1.588593
P2	N5	1.696387
P2	O4	1.485822
O3	C15	1.447191
N5	C9	1.464581
N5	C11	1.365660
N6	C10	1.458399
N6	C12	1.454638
N6	C11	1.339421
N7	C19	1.300884
N7	C11	1.301808
N8	C19	1.164932
C9	C10	1.521175
C9	H20	1.090541
C9	H21	1.086435
C10	H22	1.092571
C10	H23	1.087861
C12	H25	1.089550
C12	C13	1.518606
C12	H24	1.088110
C13	H28	1.090262
C13	H26	1.089920
C13	H27	1.090122
C14	H30	1.089340
C14	H29	1.091811
C14	C16	1.516468
C15	H32	1.088018
C15	H31	1.090821
C15	C17	1.508336
C16	C18	1.521366
C16	H33	1.092288
C16	H34	1.091682
C17	H40	1.090158
C17	H38	1.089979
C17	H39	1.090475
C18	H36	1.091016
C18	H37	1.089985
C18	H35	1.091120

Solvation input


CPCM Dielectric	-0.05380711Eh
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	-1541.03420096	Eh
Nuclear Repulsion	1940.55378202	Eh
Electronic Energy	-3481.58798298	Eh
One Electron Energy	-5971.02957760	Eh
Two Electron Energy	2489.44159461	Eh
Potential Energy	-3076.98373535	Eh
Kinetic Energy	1535.94953439	Eh
Virial Ratio	2.00331044
Dispersion correction	-0.021844960	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.62168	3.27725	-0.34443
y	-16.91495	12.68341	-4.23154
z	10.08867	-9.62918	0.45949
μ [Debye]			10.85430

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.03420096	Eh
Final Single Point Energy	-1541.05604592
CPCM Dielectric	-0.05380711	Eh
Nuclear Repulsion	1940.55378202	Eh
Dispersion correction	-0.021844960	Eh

Report data

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