phenmedipham_CONF25_gas

Title:	phenmedipham_CONF25_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402749
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H16N2O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
phenmedipham_CONF25_gas
O	-0.435579	-0.505241	0.965337
O	-1.520700	-0.479654	-1.020587
O	6.001878	1.765108	0.423669
O	5.979897	-0.290501	-0.489236
N	-2.585580	-0.074519	0.972331
N	4.079022	0.708669	0.321838
C	-3.919975	0.140150	0.610672
C	-5.741938	0.283364	-0.968800
C	-4.394869	0.063283	-0.695477
C	3.087182	-0.246101	0.095373
C	0.771789	-0.833621	0.391581
C	-4.805529	0.444851	1.644394
C	-6.614057	0.587388	0.069559
C	1.811239	0.056686	0.571700
C	-6.141483	0.665639	1.369794
C	-6.243232	0.159807	-2.378512
C	3.295065	-1.450983	-0.572330
C	0.960514	-2.035785	-0.267700
C	2.229177	-2.321199	-0.741923
C	-1.528106	-0.364906	0.171236
C	5.408386	0.630636	0.030577
C	7.399856	1.850232	0.196704
H	-3.722426	-0.166512	-1.507377
H	-4.448636	0.512779	2.665870
H	-7.662010	0.764116	-0.137485
H	1.622288	0.986574	1.095708
H	-6.817971	0.904625	2.179757
H	-2.386176	-0.019459	1.957853
H	4.268347	-1.713021	-0.951968
H	0.145679	-2.731543	-0.407468
H	-5.494389	0.481321	-3.101441
H	-6.494464	-0.876681	-2.612020
H	-7.140868	0.755789	-2.539255
H	2.399517	-3.254182	-1.262190
H	3.779468	1.557082	0.773520
H	7.643457	1.770664	-0.862904
H	7.945384	1.077695	0.739176
H	7.700823	2.828150	0.562928

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C20	1.357905
O1	C11	1.376505
O2	C20	1.197357
O3	C21	1.339321
O3	C22	1.418838
O4	C21	1.202216
N5	C20	1.358061
N5	H28	1.006999
N5	C7	1.399103
N6	C21	1.363133
N6	H35	1.006754
N6	C10	1.395213
C7	C9	1.391926
C7	C12	1.394858
C8	C16	1.501283
C8	C13	1.389680
C8	C9	1.392026
C9	H23	1.078966
C10	C14	1.395205
C10	C17	1.393120
C11	C14	1.380415
C11	C18	1.384004
C12	H24	1.084159
C12	C15	1.381639
C13	C15	1.385662
C13	H25	1.082731
C14	H26	1.083964
C15	H27	1.082031
C16	H33	1.089396
C16	H31	1.089387
C16	H32	1.091765
C17	H29	1.077064
C17	C19	1.386418
C18	H30	1.080542
C18	C19	1.384144
C19	H34	1.081735
C22	H38	1.086750
C22	H36	1.090157
C22	H37	1.090271

Total SCF energy

	Value	Units
Total Energy	-1029.88804277	Eh
Nuclear Repulsion	1623.45270941	Eh
Electronic Energy	-2653.34075218	Eh
One Electron Energy	-4625.26382261	Eh
Two Electron Energy	1971.92307043	Eh
Potential Energy	-2055.53200876	Eh
Kinetic Energy	1025.64396599	Eh
Virial Ratio	2.00413796
Dispersion correction	-0.013858576	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.93556	7.82079	-0.11477
y	3.15491	-2.31240	0.84251
z	-3.54669	4.61031	1.06362
μ [Debye]			3.46122

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1029.88804277	Eh
Final Single Point Energy	-1029.90190134
Nuclear Repulsion	1623.45270941	Eh
Dispersion correction	-0.013858576	Eh

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