Imicyafos_CONF378_water

Title:	Imicyafos_CONF378_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382991
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_CONF378_water
S	1.451827	0.738718	0.965519
P	0.803082	-0.667434	-0.422592
O	0.604627	0.102214	-1.798123
O	1.626815	-1.903793	-0.448453
N	-0.802771	-1.062159	-0.068934
N	-2.841423	-0.785017	0.738361
N	-1.529660	1.112997	0.048213
N	-2.967614	3.066601	0.464489
C	-1.193161	-2.392558	0.407927
C	-2.697434	-2.224356	0.546577
C	-1.774903	-0.151611	0.239742
C	-4.175212	-0.214159	0.849961
C	-4.876393	-0.043202	-0.485801
C	3.020648	-0.013453	1.539195
C	1.630423	0.929451	-2.392098
C	4.182334	0.169754	0.581078
C	1.180401	2.366542	-2.419702
C	5.478617	-0.349336	1.184955
C	-2.346990	2.096090	0.295276
H	-0.927896	-3.165876	-0.306297
H	-0.722059	-2.612320	1.366795
H	-3.099163	-2.768890	1.398040
H	-3.226719	-2.543864	-0.354157
H	-4.742257	-0.888671	1.490203
H	-4.119610	0.730046	1.387867
H	-4.340726	0.640968	-1.144538
H	-4.991164	-0.995441	-1.003661
H	-5.872776	0.366822	-0.321652
H	2.850237	-1.061305	1.782041
H	3.215368	0.504970	2.480314
H	1.785629	0.543079	-3.398603
H	2.575435	0.827098	-1.854797
H	4.285147	1.228196	0.333116
H	3.977039	-0.354028	-0.354617
H	5.407440	-1.410058	1.430729
H	6.307548	-0.227708	0.487504
H	5.734835	0.187245	2.099704
H	1.075729	2.773055	-1.414356
H	1.925075	2.963431	-2.946431
H	0.231439	2.478503	-2.944107

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	1.831957
S1	P2	2.079660
P2	O3	1.588656
P2	O4	1.485863
P2	N5	1.691049
O3	C15	1.445470
N5	C9	1.466207
N5	C11	1.367267
N6	C12	1.455104
N6	C10	1.459182
N6	C11	1.336895
N7	C19	1.302129
N7	C11	1.302329
N8	C19	1.164345
C9	C10	1.519985
C9	H20	1.085588
C9	H21	1.090715
C10	H22	1.087609
C10	H23	1.092497
C12	H25	1.088098
C12	C13	1.518269
C12	H24	1.089227
C13	H26	1.090395
C13	H28	1.089882
C13	H27	1.090005
C14	C16	1.516927
C14	H29	1.089040
C14	H30	1.091963
C15	H32	1.091887
C15	H31	1.089231
C15	C17	1.506158
C16	C18	1.521339
C16	H34	1.091796
C16	H33	1.091950
C17	H39	1.090073
C17	H38	1.089463
C17	H40	1.089984
C18	H37	1.091024
C18	H35	1.091147
C18	H36	1.090118

Solvation input


CPCM Dielectric	-0.04899847Eh
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	-1541.03533807	Eh
Nuclear Repulsion	1911.70370787	Eh
Electronic Energy	-3452.73904595	Eh
One Electron Energy	-5913.95625684	Eh
Two Electron Energy	2461.21721089	Eh
Potential Energy	-3076.99351541	Eh
Kinetic Energy	1535.95817733	Eh
Virial Ratio	2.00330553
Dispersion correction	-0.020397950	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.24293	-7.05718	0.18575
y	-2.43069	-0.43932	-2.87001
z	-1.40600	1.70000	0.29401
μ [Debye]			7.34835

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.03533807	Eh
Final Single Point Energy	-1541.05573602
CPCM Dielectric	-0.04899847	Eh
Nuclear Repulsion	1911.70370787	Eh
Dispersion correction	-0.020397950	Eh

Report data

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