P2_OIA_3_PPh3_C18H15P_opt_orca

Title:	P2_OIA_3_PPh3_C18H15P_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488793
Program:	Orca 6.0.1 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C18H15P
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

34
P2_OIA_3_PPh3_C18H15P_opt_orca
P	-0.282122	-0.179223	-1.368022
C	-0.708222	1.454149	-0.656291
C	-1.904440	2.031922	-1.079295
C	-2.311856	3.260420	-0.584329
C	-1.515436	3.939319	0.326819
C	-0.315738	3.381122	0.741168
C	0.085516	2.144414	0.255769
C	1.472419	-0.357381	-0.872164
C	2.425114	0.219590	-1.711333
C	3.775067	0.140534	-1.410365
C	4.193818	-0.537606	-0.274292
C	3.255618	-1.128931	0.557724
C	1.902244	-1.037229	0.263738
C	-1.120524	-1.326396	-0.210904
C	-1.704916	-0.938062	0.991127
C	-2.331891	-1.873669	1.802244
C	-2.376561	-3.207302	1.426031
C	-1.798391	-3.603917	0.228389
C	-1.185196	-2.667397	-0.587981
H	-2.522840	1.515099	-1.804031
H	-3.245784	3.693341	-0.918098
H	-1.826213	4.903329	0.707712
H	0.312007	3.907997	1.448073
H	1.021898	1.717730	0.591299
H	2.106236	0.736351	-2.609170
H	4.501484	0.598948	-2.068525
H	5.248295	-0.609376	-0.042109
H	3.576127	-1.662443	1.443173
H	1.180420	-1.498802	0.925141
H	-1.672749	0.098757	1.299680
H	-2.783989	-1.557735	2.733477
H	-2.864755	-3.935179	2.060700
H	-1.834767	-4.641907	-0.075433
H	-0.749671	-2.980365	-1.529822

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
P1	C2	1.831946
P1	C8	1.831947
P1	C14	1.832443
C2	C7	1.392243
C2	C3	1.394163
C3	C4	1.385708
C3	H20	1.083867
C4	C5	1.387580
C4	H21	1.082148
C5	H22	1.082117
C5	C6	1.386558
C6	C7	1.387827
C6	H23	1.082301
C7	H24	1.082336
C8	C13	1.391839
C8	C9	1.394535
C9	C10	1.385354
C9	H25	1.083899
C10	H26	1.082127
C10	C11	1.387764
C11	H27	1.082119
C11	C12	1.386411
C12	C13	1.387969
C12	H28	1.082304
C13	H29	1.082374
C14	C15	1.391832
C14	C19	1.394508
C15	H30	1.082235
C15	C16	1.387937
C16	C17	1.386401
C16	H31	1.082313
C17	H32	1.082101
C17	C18	1.387779
C18	C19	1.385474
C18	H33	1.082153
C19	H34	1.083834

Total SCF energy

	Value	Units
Total Energy	-1034.37647828000922	Eh
Nuclear Repulsion	1416.88160097076366	Eh
Electronic Energy	-2451.25807925077288	Eh
One Electron Energy	-4224.36305076679400	Eh
Two Electron Energy	1773.10497151602112	Eh
Potential Energy	-2062.67003316161117	Eh
Kinetic Energy	1028.29355488160172	Eh
Virial Ratio	2.00591555141966

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	1.185313452	-1.062272529	0.123040922
y	0.756898470	-0.666837639	0.090060831
z	5.749452592	-5.137619557	0.611833034
μ [Debye]			1.602723435

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1034.37647828	Eh
Dispersion correction	-0.02732924	Eh
Final Single Point Energy	-1034.3591898	Eh
Nuclear Repulsion	1416.88160097	Eh

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