oryzalin_CONF30_water

Title:	oryzalin_CONF30_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378386
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H18N4O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
oryzalin_CONF30_water
S	-3.974550	0.001807	-0.130632
O	-4.434900	-1.279232	0.376470
O	-4.428120	1.241975	0.474615
O	0.135945	-3.363709	-0.653346
O	0.051731	3.379150	0.651153
O	1.271404	-2.644567	1.010206
O	1.367320	2.627983	-0.856701
N	1.991589	-0.003032	0.104543
N	0.486927	-2.492388	0.105701
N	0.487321	2.490636	-0.041818
N	-4.410240	0.066907	-1.706855
C	2.784125	-0.845610	-0.785063
C	2.702248	0.840526	1.059979
C	0.637756	-0.001177	0.043958
C	3.776237	-0.042632	-1.618357
C	3.628522	0.041107	1.970135
C	-0.133769	-1.182718	-0.043846
C	-0.137938	1.180173	0.069702
C	-2.203452	-0.002476	-0.053748
C	-1.509224	-1.197386	-0.132897
C	-1.517577	1.191491	0.071571
C	4.476884	-0.943624	-2.624340
C	4.236595	0.944222	3.033596
H	2.109014	-1.349430	-1.478892
H	3.319017	-1.620731	-0.229699
H	3.276924	1.621950	0.555446
H	1.968008	1.336448	1.697601
H	3.248711	0.759170	-2.139371
H	4.521176	0.429963	-0.974083
H	3.066271	-0.766968	2.443050
H	4.428106	-0.422803	1.388225
H	-2.033594	-2.142523	-0.192162
H	-2.047423	2.134286	0.105442
H	5.217076	-0.386865	-3.198699
H	4.996430	-1.766101	-2.129679
H	3.767779	-1.377397	-3.331398
H	4.930927	0.391370	3.666031
H	4.789032	1.772058	2.585943
H	3.467784	1.370415	3.680299
H	-4.132255	0.924177	-2.175208
H	-4.139661	-0.750511	-2.245373

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	N11	1.636625
S1	O3	1.452607
S1	C19	1.772771
S1	O2	1.452631
O4	N9	1.207701
O5	N10	1.208058
O6	N9	1.206935
O7	N10	1.207185
N8	C13	1.459275
N8	C12	1.459263
N8	C14	1.355189
N9	C17	1.457005
N10	C18	1.456262
N11	H40	1.015649
N11	H41	1.015572
C12	H24	1.091333
C12	H25	1.093321
C12	C15	1.524283
C13	H27	1.091608
C13	C16	1.524939
C13	H26	1.093357
C14	C17	1.413860
C14	C18	1.413489
C15	C22	1.521412
C15	H29	1.092414
C15	H28	1.092074
C16	C23	1.521946
C16	H31	1.092322
C16	H30	1.092136
C17	C20	1.378413
C18	C21	1.379687
C19	C20	1.384206
C19	C21	1.382638
C20	H32	1.082479
C21	H33	1.082010
C22	H34	1.089841
C22	H35	1.091369
C22	H36	1.091293
C23	H38	1.091280
C23	H39	1.091300
C23	H37	1.089824

Solvation input


CPCM Dielectric	-0.05230795Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1536.59817683	Eh
Nuclear Repulsion	2297.34529117	Eh
Electronic Energy	-3833.94346800	Eh
One Electron Energy	-6668.29372388	Eh
Two Electron Energy	2834.35025588	Eh
Potential Energy	-3067.72118286	Eh
Kinetic Energy	1531.12300603	Eh
Virial Ratio	2.00357592
Dispersion correction	-0.022951993	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.35390	-36.29352	2.06038
y	0.13411	-0.08343	0.05068
z	-1.85080	-0.20002	-2.05082
μ [Debye]			7.39030

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1536.59817683	Eh
Final Single Point Energy	-1536.62112882
CPCM Dielectric	-0.05230795	Eh
Nuclear Repulsion	2297.34529117	Eh
Dispersion correction	-0.022951993	Eh

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