phenmedipham_CONF17_gas

Title:	phenmedipham_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402751
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_CONF17_gas
O	-0.164193	-0.582957	0.822710
O	-1.451310	-0.924021	-1.008657
O	6.035795	1.353849	-0.076806
O	3.961396	1.842548	0.642655
N	-2.245197	0.101663	0.884226
N	4.488741	-0.192300	-0.277499
C	-3.582946	0.378957	0.584235
C	-5.534422	0.354650	-0.839950
C	-4.194292	0.049803	-0.622880
C	3.284845	-0.895301	-0.232103
C	0.956060	-1.149249	0.258469
C	-4.326864	1.018891	1.575146
C	-6.266269	0.989177	0.156992
C	2.093721	-0.360077	0.251618
C	-5.658270	1.318861	1.357325
C	-6.168558	0.022649	-2.159629
C	3.298633	-2.206247	-0.708708
C	0.955327	-2.453820	-0.203577
C	2.145473	-2.967871	-0.691028
C	-1.314547	-0.510401	0.107282
C	4.744944	1.077381	0.145828
C	6.473702	2.648399	0.305751
H	-3.633159	-0.444835	-1.400243
H	-3.865680	1.279210	2.521102
H	-7.310794	1.224654	-0.004355
H	2.043009	0.649841	0.626259
H	-6.225647	1.811987	2.135619
H	-1.930881	0.394475	1.795143
H	4.216841	-2.635747	-1.092024
H	0.059568	-3.056764	-0.187412
H	-6.073290	0.856814	-2.857410
H	-5.699624	-0.843391	-2.624978
H	-7.231667	-0.190358	-2.051892
H	2.175254	-3.983074	-1.062761
H	5.271833	-0.690725	-0.666767
H	7.531827	2.687183	0.062278
H	6.341911	2.820776	1.373637
H	5.948024	3.430186	-0.242015

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	1.356619
O1	C11	1.376234
O2	C20	1.197959
O3	C22	1.419145
O3	C21	1.338767
O4	C21	1.202608
N5	C20	1.358077
N5	C7	1.398735
N5	H28	1.007126
N6	C21	1.362694
N6	H35	1.006573
N6	C10	1.394861
C7	C12	1.394573
C7	C9	1.392556
C8	C13	1.390006
C8	C9	1.391402
C8	C16	1.501301
C9	H23	1.078810
C10	C14	1.392561
C10	C17	1.394963
C11	C14	1.384598
C11	C18	1.383977
C12	C15	1.382053
C12	H24	1.084108
C13	C15	1.385335
C13	H25	1.082827
C14	H26	1.078361
C15	H27	1.082050
C16	H32	1.089254
C16	H33	1.089578
C16	H31	1.091698
C17	H29	1.083747
C17	C19	1.382086
C18	H30	1.079901
C18	C19	1.385029
C19	H34	1.081531
C22	H37	1.089708
C22	H36	1.086468
C22	H38	1.089760

Total SCF energy

	Value	Units
Total Energy	-1029.88873963	Eh
Nuclear Repulsion	1639.33646659	Eh
Electronic Energy	-2669.22520622	Eh
One Electron Energy	-4657.25747822	Eh
Two Electron Energy	1988.03227200	Eh
Potential Energy	-2055.53407011	Eh
Kinetic Energy	1025.64533048	Eh
Virial Ratio	2.00413731
Dispersion correction	-0.013882464	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.71833	8.66047	0.94214
y	3.28794	-3.35627	-0.06834
z	-3.55413	3.85544	0.30131
μ [Debye]			2.52021

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1029.88873963	Eh
Final Single Point Energy	-1029.90262209
Nuclear Repulsion	1639.33646659	Eh
Dispersion correction	-0.013882464	Eh

Report data

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